PCE_max(%),PCE_ave(%),Jsc(mA/cm2),FF,Voc(V),HOMO_n(eV),'-LUMO_n(eV),Eg_n(eV),n(SMILES),M (g/mol),HOMO_n(eV),'-LUMO_n(eV),Eg_n(eV),p(SMILES),Mw (kg/mol),Mn(kg/mol),PDI 6.93,6.86,16.35,0.5,0.865,5.67,3.89,1.76,O=c(c1=Cc2sc(c3ccc(c4c5cc(c6sc(C=c(c(=O)c7c8cccc7)c8=C(C#N)C#N)cc6)cc4)c(C5(CCCCCCCCCC)CCCCCCCCCC)c3)cc2)c(cccc9)c9c1=C(C#N)C#N,1019.38,5.15,3.31,1.84,CC1=C(C(F)=C(C(OCC(CC)CCCC)=O)S2)C2=C(C3=CC4=C(OCC(CCCC)CC)C(SC(C)=C5)=C5C(OCC(CCCC)CC)=C4S3)S1,97.5,46.4,2.1 3.09,2.98,10.31,0.38,0.794,5.68,3.92,1.76,O=c(c1=Cc2sc(c3ccc(c4c5cc(c6sc(C=c(c(=O)c7c8cccc7)c8=C(C#N)C#N)cc6)cc4)c(C5(COCCOCCOCC)COCCOCCOCC)c3)cc2)c(cccc9)c9c1=C(C#N)C#N,1031.21,5.15,3.31,1.84,CC1=C(C(F)=C(C(OCC(CC)CCCC)=O)S2)C2=C(C3=CC4=C(OCC(CCCC)CC)C(SC(C)=C5)=C5C(OCC(CCCC)CC)=C4S3)S1,97.5,46.4,2.1 8.33,8.12,15.28,0.69,0.79,5.54,3.84,1.7,CCCCCCC(C=C1)=CC=C1C2(C3=CC=C(CCCCCC)C=C3)C4=CC5=C(C(C6=C5SC7=C6SC(/C=C8C(C(C=CC=C9)=C9C\8=C(C#N)\C#N)=O)=C7)(C%10=CC=C(CCCCCC)C=C%10)C%11=CC=C(CCCCCC)C=C%11)C=C4C%12=C2C(SC(/C=C%13C(C(C=CC=C%14)=C%14C\%13=C(C#N)/C#N)=O)=C%15)=C%15S%12,1427.96,5.45,3.56,1.89,CC1=CC2=C(S1)C(C3=CC=C(CC(CC)CCCC)S3)=C4C(OC(C5=CC=C(C6=C(F)C(F)=C(C7=CC=C(C)S7)C8=NN(CC(CCCCCC)CCCCCCCC)N=C68)S5)=C4)=C2C9=CC=C(CC(CC)CCCC)S9,41.1,21.4,1.92 8.67,8.35,14,0.579,1.07,5.51,3.88,1.63,O=C(/C(S1)=C/C(C2=NSN=C32)=CC=C3C(S4)=CC5=C4C6=CC(C(CCCCCCCC)(CCCCCCCC)C7=C8SC(C9=CC=C(/C=C%10SC(N(CC)C\%10=O)=S)C%11=NSN=C9%11)=C7)=C8C=C6C5(CCCCCCCC)CCCCCCCC)N(CC)C1=S,1326.02,5.46,3.69,1.77,CC1=CC2=C(S1)C(C3=CC=C(SCCCCCCCC)S3)=C4C(OC(C5=CC=C(C6=C(F)C(F)=C(C7=CC=C(C)S7)C8=C6N=C(C9=CC=CC(OCCCCCCCC)=C9)C(C%10=CC(OCCCCCCCC)=CC=C%10)=N8)S5)=C4)=C2C%11=CC=C(SCCCCCCCC)S%11,42.8,16.4,2.61 8.46,8.33,13.95,0.601,1.01,5.48,3.83,1.65,CCCCCCC(C=C1)=CC=C1C2(C3=CC=C(CCCCCC)C=C3)C4=CC5=C(C(C6=C5SC7=C6SC(/C=C8C(C(C=CC=C9)=C9C\8=C(C#N)\C#N)=O)=C7)(C%10=CC=C(CCCCCC)C=C%10)C%11=CC=C(CCCCCC)C=C%11)C=C4C%12=C2C(SC(/C=C%13C(C(C=CC=C%14)=C%14C\%13=C(C#N)/C#N)=O)=C%15)=C%15S%12,1427.96,5.47,3.61,1.86,O=C(C1=C(C2=C(SC(C3=CC4=C(S3)C(C5=CC(Cl)=C(S5)CC(CCCC)CC)=C6C=C(SC6=C4C7=CC(Cl)=C(S7)CC(CCCC)CC)C)=C2S1)C)F)OCC(CCCC)CC,87.5,44,1.99 6.91,6.8,14.76,0.571,0.82,5.48,3.83,1.65,CCCCCCC(C=C1)=CC=C1C2(C3=CC=C(CCCCCC)C=C3)C4=CC5=C(C(C6=C5SC7=C6SC(/C=C8C(C(C=CC=C9)=C9C\8=C(C#N)\C#N)=O)=C7)(C%10=CC=C(CCCCCC)C=C%10)C%11=CC=C(CCCCCC)C=C%11)C=C4C%12=C2C(SC(/C=C%13C(C(C=CC=C%14)=C%14C\%13=C(C#N)/C#N)=O)=C%15)=C%15S%12,1427.96,5.22,3.64,1.58,O=C(OCC(CC)CCCC)C1=C(F)C2=C(C)SC(C3=CC4=C(C(C5=CC=C(CC(CC)CCCC)S5)=C(C=C(C)S6)C6=C4C7=CC=C(CC(CC)CCCC)S7)S3)=C2S1,124,72.9,1.7 0.7,0.7,2.7,0.43,0.646,5.9,3.8,2.1,ClC1=CC2=C(C=C1Cl)C3=NC4=[N]5C(C6=C4C=C(Cl)C(Cl)=C6)=NC7=C8C(C=C(Cl)C(Cl)=C8)=C9N7B5(OC%10=CC=CC=C%10)N3C2=N9,694.97,5.2,3.61,1.59,CC1=CC2=C(C(OCCCCCCCC)=C(C=C(C3=C4C(C=C(C(OCCCCCCCCCCCC)=O)S4)=C(C)S3)S5)C5=C2OCCCCCCCC)S1,22.9,18.3,1.2 2.6,2.6,7.1,0.4,0.911,5.9,3.8,2.1,ClC1=CC2=C(C=C1Cl)C3=NC4=[N]5C(C6=C4C=C(Cl)C(Cl)=C6)=NC7=C8C(C=C(Cl)C(Cl)=C8)=C9N7B5(OC%10=CC=CC=C%10)N3C2=N9,694.97,5.2,3.6,1.6,CC1=C(C(F)=C(C(OCC(CC)CCCC)=O)S2)C2=C(C3=CC4=C(OCC(CCCC)CC)C(SC(C)=C5)=C5C(OCC(CCCC)CC)=C4S3)S1,97.5,46.4,2.1 3.8,3.8,10,0.42,0.905,5.9,3.8,2.1,ClC1=CC2=C(C=C1Cl)C3=NC4=[N]5C(C6=C4C=C(Cl)C(Cl)=C6)=NC7=C8C(C=C(Cl)C(Cl)=C8)=C9N7B5(OC%10=CC=CC=C%10)N3C2=N9,694.97,5.5,3.9,1.58,O=C(OCC(CC)CCCC)C1=C(F)C2=C(C)SC(C3=CC4=C(C(C5=CC=C(CC(CC)CCCC)S5)=C(C=C(C)S6)C6=C4C7=CC=C(CC(CC)CCCC)S7)S3)=C2S1,124,72.9,1.7 1.8,1.8,5.9,0.38,0.786,5.9,3.8,2.1,ClC1=CC2=C(C=C1Cl)C3=NC4=[N]5C(C6=C4C=C(Cl)C(Cl)=C6)=NC7=C8C(C=C(Cl)C(Cl)=C8)=C9N7B5(OC%10=CC=CC=C%10)N3C2=N9,694.97,5.4,3.6,1.82,CC1=CC2=C(C(SC(C3=CC(CCCCCCCCCCCCCC)=C(C4=NC(SC(C5=C(CCCCCCCCCCCCCC)C=C(C)S5)=N6)=C6S4)S3)=C7)=C7[Si]2(CC(CC)CCCC)CC(CC)CCCC)S1,50,25,2 0.4,0.4,0.9,0.46,0.96,5.9,3.8,2.1,ClC1=CC2=C(C=C1Cl)C3=NC4=[N]5C(C6=C4C=C(Cl)C(Cl)=C6)=NC7=C8C(C=C(Cl)C(Cl)=C8)=C9N7B5(OC%10=CC=CC=C%10)N3C2=N9,694.97,5.6,3.77,1.83,CC1=CC2=C(C(C3=CC=C(CC(CC)CCCC)S3)=C4C=C(SC4=C2C5=CC=C(CC(CC)CCCC)S5)C6=C7C(C(N(C7=O)CCCCCCCC)=O)=C(S6)C)S1,48,20,2.4 1.5,1.5,4.2,0.57,0.639,5.9,3.8,2.1,ClC1=CC2=C(C=C1Cl)C3=NC4=[N]5C(C6=C4C=C(Cl)C(Cl)=C6)=NC7=C8C(C=C(Cl)C(Cl)=C8)=C9N7B5(OC%10=CC=CC=C%10)N3C2=N9,694.97,5.2,3.3,1.91,CC1=CC(CCCCCC)=C(C)S1,21.1,11.6,1.82 1.2,1.2,3.4,0.39,0.924,5.9,3.8,2.1,ClC1=CC2=C(C=C1Cl)C3=NC4=[N]5C(C6=C4C=C(Cl)C(Cl)=C6)=NC7=C8C(C=C(Cl)C(Cl)=C8)=C9N7B5(OC%10=CC=CC=C%10)N3C2=N9,694.97,5.2,3.44,1.76,CC(SC1=C2C3=CC=C(CC(CC)CCCC)S3)=CC1=C(C4=CC=C(CC(CC)CCCC)S4)C5=C2C=C(S5)C6=CC=C(C7=C8C(C(C9=C(CC(CC)CCCC)SC(CC(CC)CCCC)=C9C8=O)=O)=C(C%10=CC=C(C)S%10)S7)S6,117,58.5,2 0.5,0.5,1.5,0.33,0.96,5.9,3.8,2.1,ClC1=CC2=C(C=C1Cl)C3=NC4=[N]5C(C6=C4C=C(Cl)C(Cl)=C6)=NC7=C8C(C=C(Cl)C(Cl)=C8)=C9N7B5(OC%10=CC=CC=C%10)N3C2=N9,694.97,5.6,3.75,1.85,CC1=CC(N(C(CCCCCCCC)CCCCCCCC)C2=C3C=CC(C4=CC=C(C5=CC=C(C6=CC=C(C)S6)C7=NSN=C57)S4)=C2)=C3C=C1,73,37,1.97 1,1,3.7,0.35,0.801,5.9,3.8,2.1,ClC1=CC2=C(C=C1Cl)C3=NC4=[N]5C(C6=C4C=C(Cl)C(Cl)=C6)=NC7=C8C(C=C(Cl)C(Cl)=C8)=C9N7B5(OC%10=CC=CC=C%10)N3C2=N9,694.97,4.9,3.42,1.48,CC1=CC([Si](CC(CCCC)CC)(CC(CC)CCCC)C2=C3SC(C4=CC=C(C)C5=NSN=C45)=C2)=C3S1,21.6,18,1.2 9.29,9.17,13.48,0.65,1.06,5.58,3.83,1.75,O=C(C1=C(N(CCCCCCCCCC)C(C1C2C3=CC=C(S3)C(/C(C4=CC=C(C=C4)N5C(C=CC=C6)=C6C7=C5C=CC=C7)=C(C#N)/C#N)=C(C#N)\C#N)=O)C8=CC=CS8)N2CCCCCCCCCC,976.32,5.45,3.69,1.76,CC(C1C(C2=C(C(C#CC)=C(N2[B-](F)([N]1=C3C)F)C)C)C4=C(C=C(C=C4C)C)C)=C3C#CC5=CC(CC(CC)CCCC)=C(C)S5,12.8,6,2.1 5.3,5.3,12.48,0.431,0.98,5.3,3.7,1.6,CCCCCCCCN(C1=O)C(C2=CC=C(C3=C(C4=CC=C(C5=O)C6C4=C7C8=CC6C(N5C(CC)CC)=O)C(C7=C(N8CCCCCC)C=C9C(N(C(CC)CC)C%10=O)=O)=C9C%10=C3)S2)=C%11C1=C(C%12=CC=C(C%13=C(C%14=C%15C%16=CC%17C%14C(C(N(C(CC)CC)C%17=O)=O)=C%13)C%18=CC=C%19C%20=C%18C%15=C(N%16CCCCCC)C=C%20C(N(C(CC)CC)C%19=O)=O)S%12)N(CCCCCCCC)C%11=O,1780.35,5.22,3.64,1.58,O=C(OCC(CC)CCCC)C1=C(F)C2=C(C)SC(C3=CC4=C(C(C5=CC=C(CC(CC)CCCC)S5)=C(C=C(C)S6)C6=C4C7=CC=C(CC(CC)CCCC)S7)S3)=C2S1,124,72.9,1.7 1.1,1.1,3.78,0.313,0.95,5.3,3.7,1.6,CCCCCCCCN(C1=O)C(C2=CC=C(C3=C(C4=CC=C(C5=O)C6C4=C7C8=CC6C(N5C(CC)CC)=O)C(C7=C(N8CCCCCC)C=C9C(N(C(CC)CC)C%10=O)=O)=C9C%10=C3)S2)=C%11C1=C(C%12=CC=C(C(C=C%13C(N(C(CC)CC)C%14=O)=O)=C%15C%16=C%13C%14=CC=C%16C(C=CC=C%17)=C%17S%15)S%12)N(CCCCCCCC)C%11=O,1524.02,5.22,3.64,1.58,O=C(OCC(CC)CCCC)C1=C(F)C2=C(C)SC(C3=CC4=C(C(C5=CC=C(CC(CC)CCCC)S5)=C(C=C(C)S6)C6=C4C7=CC=C(CC(CC)CCCC)S7)S3)=C2S1,124,72.9,1.7 0.2,0.2,0.7,0.239,1.08,5.2,3.3,1.9,CCCCCCCCN(C1=O)C(C2=CC=C(C(C=C3C(N(C(CC)CC)C4=O)=O)=C5C6=C3C4=CC=C6C(C=CC=C7)=C7S5)S2)=C8C1=C(C9=CC=C(C(C=C%10C(N(C(CC)CC)C%11=O)=O)=C%12C%13=C%10C%11=CC=C%13C(C=CC=C%14)=C%14S%12)S9)N(CCCCCCCC)C8=O,1267.69,5.22,3.64,1.58,O=C(OCC(CC)CCCC)C1=C(F)C2=C(C)SC(C3=CC4=C(C(C5=CC=C(CC(CC)CCCC)S5)=C(C=C(C)S6)C6=C4C7=CC=C(CC(CC)CCCC)S7)S3)=C2S1,124,72.9,1.7 4.1,3.88,8.46,0.552,0.84,5.64,3.84,1.8,O=C(N(CC(CC)CCCCC)C1=O)C2=CC(C(S3)=CC=C3C4=C(C5=C6C=CC7C5C(C(N(CC(CC)CCCCC)C7=O)=O)=C4)C8=CC=C9C%10=C8C6=C(OCCOC)C=C%10C(N(CC(CC)CCCC)C9=O)=O)=C(C%11=C%12C=CC1C%112)C%13=CC=C%14C%15=C%13C%12=C(OCCOC)C=C%15C(N(CC(CC)CCCC)C%14=O)=O,1489.92,5.02,3.39,1.63,CC1=C(C(F)=C(C(OCC(CC)CCCC)=O)S2)C2=C(C3=CC4=C(OCC(CCCC)CC)C(SC(C)=C5)=C5C(OCC(CCCC)CC)=C4S3)S1,97.5,46.4,2.1 5.87,5.65,11.14,0.583,0.876,5.64,3.84,1.8,O=C(N(CC(CC)CCCCC)C1=O)C2=CC(C(S3)=CC=C3C4=C(C5=C6C=CC7C5C(C(N(CC(CC)CCCCC)C7=O)=O)=C4)C8=CC=C9C%10=C8C6=C(OCCOC)C=C%10C(N(CC(CC)CCCC)C9=O)=O)=C(C%11=C%12C=CC1C%112)C%13=CC=C%14C%15=C%13C%12=C(OCCOC)C=C%15C(N(CC(CC)CCCC)C%14=O)=O,1489.92,5.17,3.59,1.58,O=C(OCC(CC)CCCC)C1=C(F)C2=C(C)SC(C3=CC4=C(C(C5=CC=C(CC(CC)CCCC)S5)=C(C=C(C)S6)C6=C4C7=CC=C(CC(CC)CCCC)S7)S3)=C2S1,124,72.9,1.7 7.24,6.94,13.23,0.594,0.887,5.64,3.84,1.8,O=C(N(CC(CC)CCCCC)C1=O)C2=CC(C(S3)=CC=C3C4=C(C5=C6C=CC7C5C(C(N(CC(CC)CCCCC)C7=O)=O)=C4)C8=CC=C9C%10=C8C6=C(OCCOC)C=C%10C(N(CC(CC)CCCC)C9=O)=O)=C(C%11=C%12C=CC1C%112)C%13=CC=C%14C%15=C%13C%12=C(OCCOC)C=C%15C(N(CC(CC)CCCC)C%14=O)=O,1489.92,5.26,3.71,1.55,O=C(C1=C(C2=C(SC(C3=CC4=C(S3)C(C5=CC=C(S5)SCCCCCCCC)=C6C=C(SC6=C4C7=CC=C(S7)SCCCCCCCC)C)=C2S1)C)F)OCC(CCCC)CC,50,25,2 3.55,3.55,7.57,0.559,0.84,5.9,3.8,2.1,O=C(N(C(CC)CC)C1=O)C2=CC=C(C3=C4C=CC1C32)C5=CC=C6C7=C5C4=CC=C7C(N(C(CC)CC)C6=O)=O,532.64,5.02,3.39,1.63,CC1=C(C(F)=C(C(OCC(CC)CCCC)=O)S2)C2=C(C3=CC4=C(OCC(CCCC)CC)C(SC(C)=C5)=C5C(OCC(CCCC)CC)=C4S3)S1,97.5,46.4,2.1 3.63,3.2,8.51,0.47,0.91,5.81,3.65,2.16,CCCCCCC(C=C1)=CC=C1C2(C3=CC=C(CCCCCC)C=C3)C4=CC5=C(C(C6=C5SC(/C=C(C#N)\C#N)=C6)(C7=CC=C(CCCCCC)C=C7)C8=CC=C(CCCCCC)C=C8)C=C4C9=C2C=C(/C=C(C#N)/C#N)S9,1059.53,5.17,3.59,1.58,O=C(OCC(CC)CCCC)C1=C(F)C2=C(C)SC(C3=CC4=C(C(C5=CC=C(CC(CC)CCCC)S5)=C(C=C(C)S6)C6=C4C7=CC=C(CC(CC)CCCC)S7)S3)=C2S1,124,72.9,1.7 2.84,2.61,11.02,0.53,0.49,6.04,4.18,1.86,CCCCCCC(C=C1)=CC=C1C2(C3=CC=C(CCCCCC)C=C3)C4=CC5=C(C(C6=C5SC(/C(C#N)=C(C#N)\C#N)=C6)(C7=CC=C(CCCCCC)C=C7)C8=CC=C(CCCCCC)C=C8)C=C4C9=C2C=C(/C(C#N)=C(C#N)/C#N)S9,1109.55,5.17,3.59,1.58,O=C(OCC(CC)CCCC)C1=C(F)C2=C(C)SC(C3=CC4=C(C(C5=CC=C(CC(CC)CCCC)S5)=C(C=C(C)S6)C6=C4C7=CC=C(CC(CC)CCCC)S7)S3)=C2S1,124,72.9,1.7 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