4,7-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-ethoxy-2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-7-[5-[4-(2-methylbutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole

C209H182F20N12O6S18 — CID 159395789

IUPAC4,7-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-ethoxy-2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-7-[5-[4-(2-methylbutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCC(F)(F)C(F)(F)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(F)(F)C(F)(F)CCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCC(F)(F)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)CCC)cc5)s4)c4nsnc34)s2)cc1.CCCCC(CC)COc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCC(C)CC)cc5)s4)c4nsnc34)s2)cc1.CCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCC)cc5F)s4)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C39H42N2O2S3.C36H26F10N2S3.C36H34F2N2S3.C34H28F4N2O2S3.C34H30F2N2S3.C30H22F2N2O2S3/c1-5-8-9-27(7-3)25-43-31-16-12-29(13-17-31)35-21-23-37(45-35)33-19-18-32(38-39(33)41-46-40-38)36-22-20-34(44-36)28-10-14-30(15-11-28)42-24-26(4)6-2;1-3-15-33(39,40)35(43,44)19-5-7-21(25(37)17-19)27-11-13-29(49-27)23-9-10-24(32-31(23)47-51-48-32)30-14-12-28(50-30)22-8-6-20(18-26(22)38)36(45,46)34(41,42)16-4-2;1-3-5-7-9-23-11-13-25(29(37)21-23)31-17-19-33(41-31)27-15-16-28(36-35(27)39-43-40-36)34-20-18-32(42-34)26-14-12-24(22-30(26)38)10-8-6-4-2;1-3-19-33(35,36)41-23-9-5-21(6-10-23)27-15-17-29(43-27)25-13-14-26(32-31(25)39-45-40-32)30-18-16-28(44-30)22-7-11-24(12-8-22)42-34(37,38)20-4-2;1-3-4-5-6-7-8-22-10-12-24(28(36)20-22)30-16-18-32(40-30)26-14-13-25(33-34(26)38-41-37-33)31-17-15-29(39-31)23-11-9-21(2)19-27(23)35;1-3-35-17-5-7-19(23(31)15-17)25-11-13-27(37-25)21-9-10-22(30-29(21)33-39-34-30)28-14-12-26(38-28)20-8-6-18(36-4-2)16-24(20)32/h10-23,26-27H,5-9,24-25H2,1-4H3;5-14,17-18H,3-4,15-16H2,1-2H3;11-22H,3-10H2,1-2H3;5-18H,3-4,19-20H2,1-2H3;9-20H,3-8H2,1-2H3;5-16H,3-4H2,1-2H3
InChIKeyLMRSQESEDBXLIY-UHFFFAOYSA-N
MW3915.00 g/mol
LogP71.71
Rot. Bonds69

About 4,7-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-ethoxy-2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-7-[5-[4-(2-methylbutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole

4,7-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-ethoxy-2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-7-[5-[4-(2-methylbutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 159395789) has the molecular formula C209H182F20N12O6S18 and a molecular weight of 3915.00 g/mol. Its IUPAC name is 4,7-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-ethoxy-2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-7-[5-[4-(2-methylbutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-ethoxy-2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-7-[5-[4-(2-methylbutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID159395789
Molecular FormulaC209H182F20N12O6S18
Molecular Weight3915.00 g/mol
Exact Mass3910.90
IUPAC Name4,7-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-ethoxy-2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-7-[5-[4-(2-methylbutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCC(F)(F)C(F)(F)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(F)(F)C(F)(F)CCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCC(F)(F)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)CCC)cc5)s4)c4nsnc34)s2)cc1.CCCCC(CC)COc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCC(C)CC)cc5)s4)c4nsnc34)s2)cc1.CCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCC)cc5F)s4)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C39H42N2O2S3.C36H26F10N2S3.C36H34F2N2S3.C34H28F4N2O2S3.C34H30F2N2S3.C30H22F2N2O2S3/c1-5-8-9-27(7-3)25-43-31-16-12-29(13-17-31)35-21-23-37(45-35)33-19-18-32(38-39(33)41-46-40-38)36-22-20-34(44-36)28-10-14-30(15-11-28)42-24-26(4)6-2;1-3-15-33(39,40)35(43,44)19-5-7-21(25(37)17-19)27-11-13-29(49-27)23-9-10-24(32-31(23)47-51-48-32)30-14-12-28(50-30)22-8-6-20(18-26(22)38)36(45,46)34(41,42)16-4-2;1-3-5-7-9-23-11-13-25(29(37)21-23)31-17-19-33(41-31)27-15-16-28(36-35(27)39-43-40-36)34-20-18-32(42-34)26-14-12-24(22-30(26)38)10-8-6-4-2;1-3-19-33(35,36)41-23-9-5-21(6-10-23)27-15-17-29(43-27)25-13-14-26(32-31(25)39-45-40-32)30-18-16-28(44-30)22-7-11-24(12-8-22)42-34(37,38)20-4-2;1-3-4-5-6-7-8-22-10-12-24(28(36)20-22)30-16-18-32(40-30)26-14-13-25(33-34(26)38-41-37-33)31-17-15-29(39-31)23-11-9-21(2)19-27(23)35;1-3-35-17-5-7-19(23(31)15-17)25-11-13-27(37-25)21-9-10-22(30-29(21)33-39-34-30)28-14-12-26(38-28)20-8-6-18(36-4-2)16-24(20)32/h10-23,26-27H,5-9,24-25H2,1-4H3;5-14,17-18H,3-4,15-16H2,1-2H3;11-22H,3-10H2,1-2H3;5-18H,3-4,19-20H2,1-2H3;9-20H,3-8H2,1-2H3;5-16H,3-4H2,1-2H3
InChIKeyLMRSQESEDBXLIY-UHFFFAOYSA-N
XLogP71.71
TPSA210.06 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds69
Heavy Atoms265
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003915.00
LogP ≤ 571.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4,7-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-ethoxy-2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-7-[5-[4-(2-methylbutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

4,8-Bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-5,7-diide;4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-2,6-diium
CID 139177246
4-[4-[[4-[4-[3,3,4,4,5,5-Hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]methyl]phenyl]-7-(4-methylphenyl)-2,1,3-benzothiadiazole
CID 139189732
4,7-Bis[8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 88855328
4,7-Bis[8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 88855331
4-[11-[7-[8,8-Bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole
CID 88855345
4-[4-(5,6-Difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-[4-methyl-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole
CID 88855346
5,6-Difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-methyl-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole
CID 88855347
4-[11-[7-(8,8-Didodecyl-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole
CID 88855348
4-[8,8-Didodecyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-(8,8-didodecyl-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-5,6-difluoro-2,1,3-benzothiadiazole
CID 88855350
4-[4-(5,6-Difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole
CID 88855351
5,6-Difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole
CID 88855354
7-[8,8-Bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-4-[4-(2,5-difluoro-4-methylphenyl)-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole
CID 88863052

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-ethoxy-2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-7-[5-[4-(2-methylbutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-ethoxy-2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-7-[5-[4-(2-methylbutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 159395789) is 4,7-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-ethoxy-2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-7-[5-[4-(2-methylbutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-ethoxy-2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-7-[5-[4-(2-methylbutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-ethoxy-2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-7-[5-[4-(2-methylbutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCCC(F)(F)C(F)(F)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(F)(F)C(F)(F)CCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCC(F)(F)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)CCC)cc5)s4)c4nsnc34)s2)cc1.CCCCC(CC)COc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCC(C)CC)cc5)s4)c4nsnc34)s2)cc1.CCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCC)cc5F)s4)c4nsnc34)s2)c(F)c1.
What is the InChIKey of 4,7-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-ethoxy-2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-7-[5-[4-(2-methylbutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is LMRSQESEDBXLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O2S3.C36H26F10N2S3.C36H34F2N2S3.C34H28F4N2O2S3.C34H30F2N2S3.C30H22F2N2O2S3/c1-5-8-9-27(7-3)25-43-31-16-12-29(13-17-31)35-21-23-37(45-35)33-19-18-32(38-39(33)41-46-40-38)36-22-20-34(44-36)28-10-14-30(15-11-28)42-24-26(4)6-2;1-3-15-33(39,40)35(43,44)19-5-7-21(25(37)17-19)27-11-13-29(49-27)23-9-10-24(32-31(23)47-51-48-32)30-14-12-28(50-30)22-8-6-20(18-26(22)38)36(45,46)34(41,42)16-4-2;1-3-5-7-9-23-11-13-25(29(37)21-23)31-17-19-33(41-31)27-15-16-28(36-35(27)39-43-40-36)34-20-18-32(42-34)26-14-12-24(22-30(26)38)10-8-6-4-2;1-3-19-33(35,36)41-23-9-5-21(6-10-23)27-15-17-29(43-27)25-13-14-26(32-31(25)39-45-40-32)30-18-16-28(44-30)22-7-11-24(12-8-22)42-34(37,38)20-4-2;1-3-4-5-6-7-8-22-10-12-24(28(36)20-22)30-16-18-32(40-30)26-14-13-25(33-34(26)38-41-37-33)31-17-15-29(39-31)23-11-9-21(2)19-27(23)35;1-3-35-17-5-7-19(23(31)15-17)25-11-13-27(37-25)21-9-10-22(30-29(21)33-39-34-30)28-14-12-26(38-28)20-8-6-18(36-4-2)16-24(20)32/h10-23,26-27H,5-9,24-25H2,1-4H3;5-14,17-18H,3-4,15-16H2,1-2H3;11-22H,3-10H2,1-2H3;5-18H,3-4,19-20H2,1-2H3;9-20H,3-8H2,1-2H3;5-16H,3-4H2,1-2H3.
What are the key properties of 4,7-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-ethoxy-2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-7-[5-[4-(2-methylbutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-ethoxy-2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-7-[5-[4-(2-methylbutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 3915.00 g/mol, XLogP of 71.71, 69 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-ethoxy-2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-7-[5-[4-(2-methylbutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 159395789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).