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

C323H329F10N17O6S10 — CID 157065513

IUPAC4,7-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
SMILESCCCCC(CC)COc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCC(CC)CCCC)cc5)cc4)c4nsnc34)cc2)cc1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCC)cc5)cc4)c4nsnc34)cc2)cc1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCC)cc5)cc4F)c4nsnc34)c(F)c2)cc1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCC)cc5F)cc4F)c4nsnc34)c(F)c2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3cnc(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCCCC)cc5)cc4F)c4nsnc34)c(F)c2)cc1.CCCCc1ccc(-c2ccc(-c3c(OCC(CC)CCCC)c(OCC(CC)CCCC)c(-c4ccc(-c5ccc(CCCC)cc5)cc4)c4nsnc34)cc2)cc1.CCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCC)cc3)c3nsnc23)cc1
InChIInChI=1S/C54H68N2O2S.C46H52N2O2S.C40H36F4N2S.C40H38F2N2S.C40H40N2S.C38H34F2N2O2S.C35H33F2N3S3.C30H28N2S/c1-7-13-17-39(11-5)37-57-53-49(47-33-29-45(30-34-47)43-25-21-41(22-26-43)19-15-9-3)51-52(56-59-55-51)50(54(53)58-38-40(12-6)18-14-8-2)48-35-31-46(32-36-48)44-27-23-42(24-28-44)20-16-10-4;1-5-9-11-33(7-3)31-49-41-25-21-37(22-26-41)35-13-17-39(18-14-35)43-29-30-44(46-45(43)47-51-48-46)40-19-15-36(16-20-40)38-23-27-42(28-24-38)50-32-34(8-4)12-10-6-2;1-3-5-7-9-25-11-15-29(35(41)21-25)27-13-17-31(37(43)23-27)33-19-20-34(40-39(33)45-47-46-40)32-18-14-28(24-38(32)44)30-16-12-26(22-36(30)42)10-8-6-4-2;1-3-5-7-9-27-11-15-29(16-12-27)31-19-21-33(37(41)25-31)35-23-24-36(40-39(35)43-45-44-40)34-22-20-32(26-38(34)42)30-17-13-28(14-18-30)10-8-6-4-2;1-3-5-7-9-29-11-15-31(16-12-29)33-19-23-35(24-20-33)37-27-28-38(40-39(37)41-43-42-40)36-25-21-34(22-26-36)32-17-13-30(14-18-32)10-8-6-4-2;1-3-5-21-43-29-13-7-25(8-14-29)27-11-17-31(35(39)23-27)33-19-20-34(38-37(33)41-45-42-38)32-18-12-28(24-36(32)40)26-9-15-30(16-10-26)44-22-6-4-2;1-3-5-7-9-22-11-13-24(27(36)19-22)29-15-16-31(41-29)26-21-38-34(35-33(26)39-43-40-35)32-18-17-30(42-32)25-14-12-23(20-28(25)37)10-8-6-4-2;1-3-5-7-23-9-13-25(14-10-23)17-19-27-21-22-28(30-29(27)31-33-32-30)20-18-26-15-11-24(12-16-26)8-6-4-2/h21-36,39-40H,7-20,37-38H2,1-6H3;13-30,33-34H,5-12,31-32H2,1-4H3;11-24H,3-10H2,1-2H3;11-26H,3-10H2,1-2H3;11-28H,3-10H2,1-2H3;7-20,23-24H,3-6,21-22H2,1-2H3;11-21H,3-10H2,1-2H3;9-16,21-22H,3-8H2,1-2H3
InChIKeyABVHLONKHIOQDG-UHFFFAOYSA-N
MW5055.95 g/mol
LogP95.89
Rot. Bonds108

About 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

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 (PubChem CID 157065513) has the molecular formula C323H329F10N17O6S10 and a molecular weight of 5055.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,7-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
PubChem CID157065513
Molecular FormulaC323H329F10N17O6S10
Molecular Weight5055.95 g/mol
Exact Mass5051.30
IUPAC Name4,7-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
SMILESCCCCC(CC)COc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCC(CC)CCCC)cc5)cc4)c4nsnc34)cc2)cc1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCC)cc5)cc4)c4nsnc34)cc2)cc1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCC)cc5)cc4F)c4nsnc34)c(F)c2)cc1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCC)cc5F)cc4F)c4nsnc34)c(F)c2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3cnc(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCCCC)cc5)cc4F)c4nsnc34)c(F)c2)cc1.CCCCc1ccc(-c2ccc(-c3c(OCC(CC)CCCC)c(OCC(CC)CCCC)c(-c4ccc(-c5ccc(CCCC)cc5)cc4)c4nsnc34)cc2)cc1.CCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCC)cc3)c3nsnc23)cc1
InChIInChI=1S/C54H68N2O2S.C46H52N2O2S.C40H36F4N2S.C40H38F2N2S.C40H40N2S.C38H34F2N2O2S.C35H33F2N3S3.C30H28N2S/c1-7-13-17-39(11-5)37-57-53-49(47-33-29-45(30-34-47)43-25-21-41(22-26-43)19-15-9-3)51-52(56-59-55-51)50(54(53)58-38-40(12-6)18-14-8-2)48-35-31-46(32-36-48)44-27-23-42(24-28-44)20-16-10-4;1-5-9-11-33(7-3)31-49-41-25-21-37(22-26-41)35-13-17-39(18-14-35)43-29-30-44(46-45(43)47-51-48-46)40-19-15-36(16-20-40)38-23-27-42(28-24-38)50-32-34(8-4)12-10-6-2;1-3-5-7-9-25-11-15-29(35(41)21-25)27-13-17-31(37(43)23-27)33-19-20-34(40-39(33)45-47-46-40)32-18-14-28(24-38(32)44)30-16-12-26(22-36(30)42)10-8-6-4-2;1-3-5-7-9-27-11-15-29(16-12-27)31-19-21-33(37(41)25-31)35-23-24-36(40-39(35)43-45-44-40)34-22-20-32(26-38(34)42)30-17-13-28(14-18-30)10-8-6-4-2;1-3-5-7-9-29-11-15-31(16-12-29)33-19-23-35(24-20-33)37-27-28-38(40-39(37)41-43-42-40)36-25-21-34(22-26-36)32-17-13-30(14-18-32)10-8-6-4-2;1-3-5-21-43-29-13-7-25(8-14-29)27-11-17-31(35(39)23-27)33-19-20-34(38-37(33)41-45-42-38)32-18-12-28(24-36(32)40)26-9-15-30(16-10-26)44-22-6-4-2;1-3-5-7-9-22-11-13-24(27(36)19-22)29-15-16-31(41-29)26-21-38-34(35-33(26)39-43-40-35)32-18-17-30(42-32)25-14-12-23(20-28(25)37)10-8-6-4-2;1-3-5-7-23-9-13-25(14-10-23)17-19-27-21-22-28(30-29(27)31-33-32-30)20-18-26-15-11-24(12-16-26)8-6-4-2/h21-36,39-40H,7-20,37-38H2,1-6H3;13-30,33-34H,5-12,31-32H2,1-4H3;11-24H,3-10H2,1-2H3;11-26H,3-10H2,1-2H3;11-28H,3-10H2,1-2H3;7-20,23-24H,3-6,21-22H2,1-2H3;11-21H,3-10H2,1-2H3;9-16,21-22H,3-8H2,1-2H3
InChIKeyABVHLONKHIOQDG-UHFFFAOYSA-N
XLogP95.89
TPSA274.51 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds108
Heavy Atoms366
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005055.95
LogP ≤ 595.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Analyze 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 with MolForge

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Related Compounds

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
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-(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
4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline
CID 146533190
N,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline
CID 167359307
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
4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 167359500
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
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
5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene
CID 134371249
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)COc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCC(CC)CCCC)cc5)cc4)c4nsnc34)cc2)cc1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCC)cc5)cc4)c4nsnc34)cc2)cc1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCC)cc5)cc4F)c4nsnc34)c(F)c2)cc1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCC)cc5F)cc4F)c4nsnc34)c(F)c2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3cnc(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCCCC)cc5)cc4F)c4nsnc34)c(F)c2)cc1.CCCCc1ccc(-c2ccc(-c3c(OCC(CC)CCCC)c(OCC(CC)CCCC)c(-c4ccc(-c5ccc(CCCC)cc5)cc4)c4nsnc34)cc2)cc1.CCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCC)cc3)c3nsnc23)cc1.
What is the InChIKey of 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?
The InChIKey is ABVHLONKHIOQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68N2O2S.C46H52N2O2S.C40H36F4N2S.C40H38F2N2S.C40H40N2S.C38H34F2N2O2S.C35H33F2N3S3.C30H28N2S/c1-7-13-17-39(11-5)37-57-53-49(47-33-29-45(30-34-47)43-25-21-41(22-26-43)19-15-9-3)51-52(56-59-55-51)50(54(53)58-38-40(12-6)18-14-8-2)48-35-31-46(32-36-48)44-27-23-42(24-28-44)20-16-10-4;1-5-9-11-33(7-3)31-49-41-25-21-37(22-26-41)35-13-17-39(18-14-35)43-29-30-44(46-45(43)47-51-48-46)40-19-15-36(16-20-40)38-23-27-42(28-24-38)50-32-34(8-4)12-10-6-2;1-3-5-7-9-25-11-15-29(35(41)21-25)27-13-17-31(37(43)23-27)33-19-20-34(40-39(33)45-47-46-40)32-18-14-28(24-38(32)44)30-16-12-26(22-36(30)42)10-8-6-4-2;1-3-5-7-9-27-11-15-29(16-12-27)31-19-21-33(37(41)25-31)35-23-24-36(40-39(35)43-45-44-40)34-22-20-32(26-38(34)42)30-17-13-28(14-18-30)10-8-6-4-2;1-3-5-7-9-29-11-15-31(16-12-29)33-19-23-35(24-20-33)37-27-28-38(40-39(37)41-43-42-40)36-25-21-34(22-26-36)32-17-13-30(14-18-32)10-8-6-4-2;1-3-5-21-43-29-13-7-25(8-14-29)27-11-17-31(35(39)23-27)33-19-20-34(38-37(33)41-45-42-38)32-18-12-28(24-36(32)40)26-9-15-30(16-10-26)44-22-6-4-2;1-3-5-7-9-22-11-13-24(27(36)19-22)29-15-16-31(41-29)26-21-38-34(35-33(26)39-43-40-35)32-18-17-30(42-32)25-14-12-23(20-28(25)37)10-8-6-4-2;1-3-5-7-23-9-13-25(14-10-23)17-19-27-21-22-28(30-29(27)31-33-32-30)20-18-26-15-11-24(12-16-26)8-6-4-2/h21-36,39-40H,7-20,37-38H2,1-6H3;13-30,33-34H,5-12,31-32H2,1-4H3;11-24H,3-10H2,1-2H3;11-26H,3-10H2,1-2H3;11-28H,3-10H2,1-2H3;7-20,23-24H,3-6,21-22H2,1-2H3;11-21H,3-10H2,1-2H3;9-16,21-22H,3-8H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 5055.95 g/mol, XLogP of 95.89, 108 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157065513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).