4,7-bis[5-[4-(1,1-difluorobutoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-propylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole

C265H245F25N14O7S21 — CID 157392806

IUPAC4,7-bis[5-[4-(1,1-difluorobutoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-propylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCC(F)(F)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)CCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCCC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(OC(F)(F)C7CCC(CCCCC)CC7)cc6)s5)c5nsnc45)s3)cc2)CC1.CCCCCC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(OC(F)(F)C7CCC(CCCCC)CC7)cc6F)s5)c5nsnc45)s3)c(F)c2)CC1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)s4)c4nsnc34)s2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccccc5)s4)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C50H54F6N2O2S3.C50H56F4N2O2S3.C35H32F2N2OS3.C34H26F6N2O2S3.C34H30F2N2S3.C31H22F4N2S3.C31H25FN2S3/c1-3-5-7-9-31-11-15-33(16-12-31)49(53,54)59-35-19-21-37(41(51)29-35)43-25-27-45(61-43)39-23-24-40(48-47(39)57-63-58-48)46-28-26-44(62-46)38-22-20-36(30-42(38)52)60-50(55,56)34-17-13-32(14-18-34)10-8-6-4-2;1-3-5-7-9-33-11-19-37(20-12-33)49(51,52)57-39-23-15-35(16-24-39)43-29-31-45(59-43)41-27-28-42(48-47(41)55-61-56-48)46-32-30-44(60-46)36-17-25-40(26-18-36)58-50(53,54)38-21-13-34(14-22-38)10-8-6-4-2;1-3-5-7-8-22-9-11-24(28(36)20-22)30-15-17-32(41-30)26-13-14-27(35-34(26)38-43-39-35)33-18-16-31(42-33)25-12-10-23(21-29(25)37)40-19-6-4-2;1-3-15-33(37,38)43-19-5-7-21(25(35)17-19)27-11-13-29(45-27)23-9-10-24(32-31(23)41-47-42-32)30-14-12-28(46-30)22-8-6-20(18-26(22)36)44-34(39,40)16-4-2;1-3-5-6-8-22-10-12-24(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(7-4-2)19-27(23)35;1-2-3-4-5-17-6-7-19(22(32)14-17)26-12-13-28(39-26)21-9-8-20(30-31(21)37-40-36-30)27-11-10-25(38-27)18-15-23(33)29(35)24(34)16-18;1-2-3-5-8-20-11-12-22(25(32)19-20)27-17-18-29(36-27)24-14-13-23(30-31(24)34-37-33-30)28-16-15-26(35-28)21-9-6-4-7-10-21/h19-34H,3-18H2,1-2H3;15-18,23-34,37-38H,3-14,19-22H2,1-2H3;9-18,20-21H,3-8,19H2,1-2H3;5-14,17-18H,3-4,15-16H2,1-2H3;9-20H,3-8H2,1-2H3;6-16H,2-5H2,1H3;4,6-7,9-19H,2-3,5,8H2,1H3
InChIKeyBMFASEXKQYJAJC-UHFFFAOYSA-N
MW4886.32 g/mol
LogP91.22
Rot. Bonds86

About 4,7-bis[5-[4-(1,1-difluorobutoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-propylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole

4,7-bis[5-[4-(1,1-difluorobutoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-propylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 157392806) has the molecular formula C265H245F25N14O7S21 and a molecular weight of 4886.32 g/mol. Its IUPAC name is 4,7-bis[5-[4-(1,1-difluorobutoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-propylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-[4-(1,1-difluorobutoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-propylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID157392806
Molecular FormulaC265H245F25N14O7S21
Molecular Weight4886.32 g/mol
Exact Mass4881.30
IUPAC Name4,7-bis[5-[4-(1,1-difluorobutoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-propylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCC(F)(F)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)CCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCCC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(OC(F)(F)C7CCC(CCCCC)CC7)cc6)s5)c5nsnc45)s3)cc2)CC1.CCCCCC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(OC(F)(F)C7CCC(CCCCC)CC7)cc6F)s5)c5nsnc45)s3)c(F)c2)CC1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)s4)c4nsnc34)s2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccccc5)s4)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C50H54F6N2O2S3.C50H56F4N2O2S3.C35H32F2N2OS3.C34H26F6N2O2S3.C34H30F2N2S3.C31H22F4N2S3.C31H25FN2S3/c1-3-5-7-9-31-11-15-33(16-12-31)49(53,54)59-35-19-21-37(41(51)29-35)43-25-27-45(61-43)39-23-24-40(48-47(39)57-63-58-48)46-28-26-44(62-46)38-22-20-36(30-42(38)52)60-50(55,56)34-17-13-32(14-18-34)10-8-6-4-2;1-3-5-7-9-33-11-19-37(20-12-33)49(51,52)57-39-23-15-35(16-24-39)43-29-31-45(59-43)41-27-28-42(48-47(41)55-61-56-48)46-32-30-44(60-46)36-17-25-40(26-18-36)58-50(53,54)38-21-13-34(14-22-38)10-8-6-4-2;1-3-5-7-8-22-9-11-24(28(36)20-22)30-15-17-32(41-30)26-13-14-27(35-34(26)38-43-39-35)33-18-16-31(42-33)25-12-10-23(21-29(25)37)40-19-6-4-2;1-3-15-33(37,38)43-19-5-7-21(25(35)17-19)27-11-13-29(45-27)23-9-10-24(32-31(23)41-47-42-32)30-14-12-28(46-30)22-8-6-20(18-26(22)36)44-34(39,40)16-4-2;1-3-5-6-8-22-10-12-24(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(7-4-2)19-27(23)35;1-2-3-4-5-17-6-7-19(22(32)14-17)26-12-13-28(39-26)21-9-8-20(30-31(21)37-40-36-30)27-11-10-25(38-27)18-15-23(33)29(35)24(34)16-18;1-2-3-5-8-20-11-12-22(25(32)19-20)27-17-18-29(36-27)24-14-13-23(30-31(24)34-37-33-30)28-16-15-26(35-28)21-9-6-4-7-10-21/h19-34H,3-18H2,1-2H3;15-18,23-34,37-38H,3-14,19-22H2,1-2H3;9-18,20-21H,3-8,19H2,1-2H3;5-14,17-18H,3-4,15-16H2,1-2H3;9-20H,3-8H2,1-2H3;6-16H,2-5H2,1H3;4,6-7,9-19H,2-3,5,8H2,1H3
InChIKeyBMFASEXKQYJAJC-UHFFFAOYSA-N
XLogP91.22
TPSA245.07 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds86
Heavy Atoms332
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004886.32
LogP ≤ 591.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

Analyze 4,7-bis[5-[4-(1,1-difluorobutoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-propylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4,7-Bis(8,8-didodecyl-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 88855332
4,7-Bis[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-2,1,3-benzothiadiazole
CID 88855335
4,7-Bis(8,8-dioctadecyl-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 88855337
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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-[4-(1,1-difluorobutoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-propylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-[4-(1,1-difluorobutoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-propylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 157392806) is 4,7-bis[5-[4-(1,1-difluorobutoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-propylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-[4-(1,1-difluorobutoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-propylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-[4-(1,1-difluorobutoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-propylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCCC(F)(F)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)CCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCCC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(OC(F)(F)C7CCC(CCCCC)CC7)cc6)s5)c5nsnc45)s3)cc2)CC1.CCCCCC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(OC(F)(F)C7CCC(CCCCC)CC7)cc6F)s5)c5nsnc45)s3)c(F)c2)CC1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)s4)c4nsnc34)s2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccccc5)s4)c4nsnc34)s2)c(F)c1.
What is the InChIKey of 4,7-bis[5-[4-(1,1-difluorobutoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-propylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is BMFASEXKQYJAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54F6N2O2S3.C50H56F4N2O2S3.C35H32F2N2OS3.C34H26F6N2O2S3.C34H30F2N2S3.C31H22F4N2S3.C31H25FN2S3/c1-3-5-7-9-31-11-15-33(16-12-31)49(53,54)59-35-19-21-37(41(51)29-35)43-25-27-45(61-43)39-23-24-40(48-47(39)57-63-58-48)46-28-26-44(62-46)38-22-20-36(30-42(38)52)60-50(55,56)34-17-13-32(14-18-34)10-8-6-4-2;1-3-5-7-9-33-11-19-37(20-12-33)49(51,52)57-39-23-15-35(16-24-39)43-29-31-45(59-43)41-27-28-42(48-47(41)55-61-56-48)46-32-30-44(60-46)36-17-25-40(26-18-36)58-50(53,54)38-21-13-34(14-22-38)10-8-6-4-2;1-3-5-7-8-22-9-11-24(28(36)20-22)30-15-17-32(41-30)26-13-14-27(35-34(26)38-43-39-35)33-18-16-31(42-33)25-12-10-23(21-29(25)37)40-19-6-4-2;1-3-15-33(37,38)43-19-5-7-21(25(35)17-19)27-11-13-29(45-27)23-9-10-24(32-31(23)41-47-42-32)30-14-12-28(46-30)22-8-6-20(18-26(22)36)44-34(39,40)16-4-2;1-3-5-6-8-22-10-12-24(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(7-4-2)19-27(23)35;1-2-3-4-5-17-6-7-19(22(32)14-17)26-12-13-28(39-26)21-9-8-20(30-31(21)37-40-36-30)27-11-10-25(38-27)18-15-23(33)29(35)24(34)16-18;1-2-3-5-8-20-11-12-22(25(32)19-20)27-17-18-29(36-27)24-14-13-23(30-31(24)34-37-33-30)28-16-15-26(35-28)21-9-6-4-7-10-21/h19-34H,3-18H2,1-2H3;15-18,23-34,37-38H,3-14,19-22H2,1-2H3;9-18,20-21H,3-8,19H2,1-2H3;5-14,17-18H,3-4,15-16H2,1-2H3;9-20H,3-8H2,1-2H3;6-16H,2-5H2,1H3;4,6-7,9-19H,2-3,5,8H2,1H3.
What are the key properties of 4,7-bis[5-[4-(1,1-difluorobutoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-propylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[5-[4-(1,1-difluorobutoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-propylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 4886.32 g/mol, XLogP of 91.22, 86 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-[4-(1,1-difluorobutoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-[5-(2-fluoro-4-propylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 157392806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).