4,7-bis[5-(7-butoxy-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;5,6-dichloro-4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole

C270H285Cl4F9N12O6S15 — CID 161061777

IUPAC4,7-bis[5-(7-butoxy-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;5,6-dichloro-4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(OCCCC)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6cc(OCCCC)ccc6-7)s5)c5nsnc45)s3)cc21.CCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3c(Cl)c(Cl)c(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCC)cc5F)cc4)c4nsnc34)cc2)c(F)c1.CCCCOc1ccc(-c2ccc(-c3c(Cl)c(Cl)c(-c4ccc(-c5ccc(OCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCC(CC)CCCC)cc5)s4)c4nsnc34)c(F)c2)cc1
InChIInChI=1S/C80H104N2O2S3.C40H42F2N2S3.C40H38F2N2S.C40H41FN2O2S2.C36H32Cl2F2N2S3.C34H28Cl2F2N2O2S3/c1-7-13-19-23-27-31-49-79(50-32-28-24-20-14-8-2)69-55-59(35-39-63(69)65-41-37-61(57-71(65)79)83-53-17-11-5)73-45-47-75(85-73)67-43-44-68(78-77(67)81-87-82-78)76-48-46-74(86-76)60-36-40-64-66-42-38-62(84-54-18-12-6)58-72(66)80(70(64)56-60,51-33-29-25-21-15-9-3)52-34-30-26-22-16-10-4;1-3-5-7-9-11-13-27-15-17-29(33(41)25-27)35-21-23-37(45-35)31-19-20-32(40-39(31)43-47-44-40)38-24-22-36(46-38)30-18-16-28(26-34(30)42)14-12-10-8-6-4-2;1-3-5-7-9-27-11-21-33(37(41)25-27)29-13-17-31(18-14-29)35-23-24-36(40-39(35)43-45-44-40)32-19-15-30(16-20-32)34-22-12-28(26-38(34)42)10-8-6-4-2;1-4-7-9-27(6-3)26-45-32-17-12-29(13-18-32)37-22-23-38(46-37)35-21-20-34(39-40(35)43-47-42-39)33-19-14-30(25-36(33)41)28-10-15-31(16-11-28)44-24-8-5-2;1-3-5-7-9-21-11-13-23(25(39)19-21)27-15-17-29(43-27)31-33(37)34(38)32(36-35(31)41-45-42-36)30-18-16-28(44-30)24-14-12-22(20-26(24)40)10-8-6-4-2;1-3-5-15-41-19-7-9-21(23(37)17-19)25-11-13-27(43-25)29-31(35)32(36)30(34-33(29)39-45-40-34)28-14-12-26(44-28)22-10-8-20(18-24(22)38)42-16-6-4-2/h35-48,55-58H,7-34,49-54H2,1-6H3;15-26H,3-14H2,1-2H3;11-26H,3-10H2,1-2H3;10-23,25,27H,4-9,24,26H2,1-3H3;11-20H,3-10H2,1-2H3;7-14,17-18H,3-6,15-16H2,1-2H3
InChIKeyUDMJNYRQGLNERS-UHFFFAOYSA-N
MW4588.13 g/mol
LogP90.56
Rot. Bonds107

About 4,7-bis[5-(7-butoxy-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;5,6-dichloro-4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole

4,7-bis[5-(7-butoxy-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;5,6-dichloro-4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 161061777) has the molecular formula C270H285Cl4F9N12O6S15 and a molecular weight of 4588.13 g/mol. Its IUPAC name is 4,7-bis[5-(7-butoxy-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;5,6-dichloro-4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-(7-butoxy-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;5,6-dichloro-4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID161061777
Molecular FormulaC270H285Cl4F9N12O6S15
Molecular Weight4588.13 g/mol
Exact Mass4581.68
IUPAC Name4,7-bis[5-(7-butoxy-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;5,6-dichloro-4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(OCCCC)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6cc(OCCCC)ccc6-7)s5)c5nsnc45)s3)cc21.CCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3c(Cl)c(Cl)c(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCC)cc5F)cc4)c4nsnc34)cc2)c(F)c1.CCCCOc1ccc(-c2ccc(-c3c(Cl)c(Cl)c(-c4ccc(-c5ccc(OCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCC(CC)CCCC)cc5)s4)c4nsnc34)c(F)c2)cc1
InChIInChI=1S/C80H104N2O2S3.C40H42F2N2S3.C40H38F2N2S.C40H41FN2O2S2.C36H32Cl2F2N2S3.C34H28Cl2F2N2O2S3/c1-7-13-19-23-27-31-49-79(50-32-28-24-20-14-8-2)69-55-59(35-39-63(69)65-41-37-61(57-71(65)79)83-53-17-11-5)73-45-47-75(85-73)67-43-44-68(78-77(67)81-87-82-78)76-48-46-74(86-76)60-36-40-64-66-42-38-62(84-54-18-12-6)58-72(66)80(70(64)56-60,51-33-29-25-21-15-9-3)52-34-30-26-22-16-10-4;1-3-5-7-9-11-13-27-15-17-29(33(41)25-27)35-21-23-37(45-35)31-19-20-32(40-39(31)43-47-44-40)38-24-22-36(46-38)30-18-16-28(26-34(30)42)14-12-10-8-6-4-2;1-3-5-7-9-27-11-21-33(37(41)25-27)29-13-17-31(18-14-29)35-23-24-36(40-39(35)43-45-44-40)32-19-15-30(16-20-32)34-22-12-28(26-38(34)42)10-8-6-4-2;1-4-7-9-27(6-3)26-45-32-17-12-29(13-18-32)37-22-23-38(46-37)35-21-20-34(39-40(35)43-47-42-39)33-19-14-30(25-36(33)41)28-10-15-31(16-11-28)44-24-8-5-2;1-3-5-7-9-21-11-13-23(25(39)19-21)27-15-17-29(43-27)31-33(37)34(38)32(36-35(31)41-45-42-36)30-18-16-28(44-30)24-14-12-22(20-26(24)40)10-8-6-4-2;1-3-5-15-41-19-7-9-21(23(37)17-19)25-11-13-27(43-25)29-31(35)32(36)30(34-33(29)39-45-40-34)28-14-12-26(44-28)22-10-8-20(18-24(22)38)42-16-6-4-2/h35-48,55-58H,7-34,49-54H2,1-6H3;15-26H,3-14H2,1-2H3;11-26H,3-10H2,1-2H3;10-23,25,27H,4-9,24,26H2,1-3H3;11-20H,3-10H2,1-2H3;7-14,17-18H,3-6,15-16H2,1-2H3
InChIKeyUDMJNYRQGLNERS-UHFFFAOYSA-N
XLogP90.56
TPSA210.06 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds107
Heavy Atoms316
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004588.13
LogP ≤ 590.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Analyze 4,7-bis[5-(7-butoxy-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;5,6-dichloro-4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

4-[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-7-[4-(4-butoxyphenyl)-2-fluorophenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(4-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-(6-but-2-ynoxy-9,9-dioctylfluoren-2-yl)-4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 160976413
4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylbutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylbutoxy)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole;4-[4-[4-[4-[4-(diethylamino)phenyl]phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N,N-diethylaniline;4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N,N-diethylaniline
CID 158868687
4,7-bis[4-(4-butoxyphenyl)-2-fluorophenyl]-2,1,3-benzothiadiazole;4,7-bis[2-(4-butylphenyl)ethynyl]-2,1,3-benzothiadiazole;4,7-bis[4-(4-butylphenyl)phenyl]-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole;4,7-bis[4-[4-(2-ethylhexoxy)phenyl]phenyl]-2,1,3-benzothiadiazole;4,7-bis[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[2-fluoro-4-(4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4,7-bis[4-(4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole
CID 157065513
4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole
CID 158439003
2-(4-octoxyphenyl)-5-[7-[5-[5-[7-[5-[5-[7-[5-(4-octoxyphenyl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophene
CID 102048532
4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline
CID 146533190
2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene
CID 71079155
5-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-7-thiophen-2-ylthieno[3,4-b]pyrazine
CID 102165525
4-[7-[4-(2-ethylhexoxy)phenyl]-9,9-dipropylfluoren-2-yl]-N,N-bis[4-[7-[4-(2-ethylhexoxy)phenyl]-9,9-dipropylfluoren-2-yl]phenyl]aniline
CID 118468095
4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline
CID 145096289
2,8-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 138651477
7-[9,9-dioctyl-7-(4-propan-2-yloxyphenyl)fluoren-2-yl]-5,6-difluoro-4-[7-(7-methyl-2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 168726813

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-(7-butoxy-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;5,6-dichloro-4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-(7-butoxy-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;5,6-dichloro-4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 161061777) is 4,7-bis[5-(7-butoxy-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;5,6-dichloro-4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-(7-butoxy-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;5,6-dichloro-4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-(7-butoxy-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;5,6-dichloro-4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCCCC1(CCCCCCCC)c2cc(OCCCC)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6cc(OCCCC)ccc6-7)s5)c5nsnc45)s3)cc21.CCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3c(Cl)c(Cl)c(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCC)cc5F)cc4)c4nsnc34)cc2)c(F)c1.CCCCOc1ccc(-c2ccc(-c3c(Cl)c(Cl)c(-c4ccc(-c5ccc(OCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCC(CC)CCCC)cc5)s4)c4nsnc34)c(F)c2)cc1.
What is the InChIKey of 4,7-bis[5-(7-butoxy-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;5,6-dichloro-4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is UDMJNYRQGLNERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H104N2O2S3.C40H42F2N2S3.C40H38F2N2S.C40H41FN2O2S2.C36H32Cl2F2N2S3.C34H28Cl2F2N2O2S3/c1-7-13-19-23-27-31-49-79(50-32-28-24-20-14-8-2)69-55-59(35-39-63(69)65-41-37-61(57-71(65)79)83-53-17-11-5)73-45-47-75(85-73)67-43-44-68(78-77(67)81-87-82-78)76-48-46-74(86-76)60-36-40-64-66-42-38-62(84-54-18-12-6)58-72(66)80(70(64)56-60,51-33-29-25-21-15-9-3)52-34-30-26-22-16-10-4;1-3-5-7-9-11-13-27-15-17-29(33(41)25-27)35-21-23-37(45-35)31-19-20-32(40-39(31)43-47-44-40)38-24-22-36(46-38)30-18-16-28(26-34(30)42)14-12-10-8-6-4-2;1-3-5-7-9-27-11-21-33(37(41)25-27)29-13-17-31(18-14-29)35-23-24-36(40-39(35)43-45-44-40)32-19-15-30(16-20-32)34-22-12-28(26-38(34)42)10-8-6-4-2;1-4-7-9-27(6-3)26-45-32-17-12-29(13-18-32)37-22-23-38(46-37)35-21-20-34(39-40(35)43-47-42-39)33-19-14-30(25-36(33)41)28-10-15-31(16-11-28)44-24-8-5-2;1-3-5-7-9-21-11-13-23(25(39)19-21)27-15-17-29(43-27)31-33(37)34(38)32(36-35(31)41-45-42-36)30-18-16-28(44-30)24-14-12-22(20-26(24)40)10-8-6-4-2;1-3-5-15-41-19-7-9-21(23(37)17-19)25-11-13-27(43-25)29-31(35)32(36)30(34-33(29)39-45-40-34)28-14-12-26(44-28)22-10-8-20(18-24(22)38)42-16-6-4-2/h35-48,55-58H,7-34,49-54H2,1-6H3;15-26H,3-14H2,1-2H3;11-26H,3-10H2,1-2H3;10-23,25,27H,4-9,24,26H2,1-3H3;11-20H,3-10H2,1-2H3;7-14,17-18H,3-6,15-16H2,1-2H3.
What are the key properties of 4,7-bis[5-(7-butoxy-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;5,6-dichloro-4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[5-(7-butoxy-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;5,6-dichloro-4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 4588.13 g/mol, XLogP of 90.56, 107 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-(7-butoxy-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;5,6-dichloro-4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 161061777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).