4,7-bis[2-(4-butylphenyl)ethynyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexoxy)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4,7-bis[4-[4-(2-ethylhexoxy)phenyl]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;5-fluoro-4,7-bis[5-(4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(2-fluoro-4-methylphenyl)phenyl]-4-[4-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridine

C263H258F11N17O4S13 — CID 158105090

About 4,7-bis[2-(4-butylphenyl)ethynyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexoxy)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4,7-bis[4-[4-(2-ethylhexoxy)phenyl]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;5-fluoro-4,7-bis[5-(4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(2-fluoro-4-methylphenyl)phenyl]-4-[4-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridine

4,7-bis[2-(4-butylphenyl)ethynyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexoxy)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4,7-bis[4-[4-(2-ethylhexoxy)phenyl]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;5-fluoro-4,7-bis[5-(4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(2-fluoro-4-methylphenyl)phenyl]-4-[4-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 158105090) has the molecular formula C263H258F11N17O4S13 and a molecular weight of 4346.92 g/mol. Its IUPAC name is 4,7-bis[2-(4-butylphenyl)ethynyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexoxy)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4,7-bis[4-[4-(2-ethylhexoxy)phenyl]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;5-fluoro-4,7-bis[5-(4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(2-fluoro-4-methylphenyl)phenyl]-4-[4-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 4,7-bis[2-(4-butylphenyl)ethynyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexoxy)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4,7-bis[4-[4-(2-ethylhexoxy)phenyl]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;5-fluoro-4,7-bis[5-(4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(2-fluoro-4-methylphenyl)phenyl]-4-[4-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridine
• PubChem CID: 158105090
• Molecular Formula: C263H258F11N17O4S13
• Molecular Weight: 4346.92 g/mol
• Exact Mass: 4342.67
• IUPAC Name: 4,7-bis[2-(4-butylphenyl)ethynyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexoxy)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4,7-bis[4-[4-(2-ethylhexoxy)phenyl]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;5-fluoro-4,7-bis[5-(4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(2-fluoro-4-methylphenyl)phenyl]-4-[4-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridine
• SMILES: CCCC(F)(F)C(F)(F)c1ccc(-c2ccc(-c3ncc(-c4ccc(-c5ccc(C)cc5F)cc4)c4nsnc34)cc2)c(F)c1.CCCCC(CC)COc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCC(CC)CCCC)cc5)cc4)c4nsnc34)cc2)cc1.CCCCC(CC)COc1ccc(-c2ccc(-c3cnc(-c4ccc(-c5ccc(OCC(CC)CCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4ccc(-c5ccc(CCCCC)cc5)s4)c4nsnc34)s2)cc1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCC)cc5)cc4)c4nsnc34)cc2)cc1.CCCCCc1ccc(-c2ccc(-c3cnc(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCC)cc3)c3nsnc23)cc1
• InChI: InChI=1S/C46H52N2O2S.C41H45F2N3O2S3.C40H40N2S.C36H35FN2S3.C35H25F6N3S.C35H33F2N3S3.C30H28N2S/c1-5-9-11-33(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;1-5-9-11-26(7-3)24-47-28-13-15-30(33(42)21-28)35-17-18-37(49-35)32-23-44-40(41-39(32)45-51-46-41)38-20-19-36(50-38)31-16-14-29(22-34(31)43)48-25-27(8-4)12-10-6-2;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;1-3-5-7-9-24-11-15-26(16-12-24)30-19-21-32(40-30)28-23-29(37)34(36-35(28)38-42-39-36)33-22-20-31(41-33)27-17-13-25(14-18-27)10-8-6-4-2;1-3-16-34(38,39)35(40,41)25-13-15-27(30(37)18-25)22-9-11-24(12-10-22)31-33-32(43-45-44-33)28(19-42-31)23-7-5-21(6-8-23)26-14-4-20(2)17-29(26)36;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/h13-30,33-34H,5-12,31-32H2,1-4H3;13-23,26-27H,5-12,24-25H2,1-4H3;11-28H,3-10H2,1-2H3;11-23H,3-10H2,1-2H3;4-15,17-19H,3,16H2,1-2H3;11-21H,3-10H2,1-2H3;9-16,21-22H,3-8H2,1-2H3
• InChIKey: FPSRTDPMCBGRMO-UHFFFAOYSA-N
• XLogP: 80.47
• TPSA: 256.05 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 86
• Heavy Atoms: 308
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4346.92
LogP ≤ 5	80.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[2-(4-butylphenyl)ethynyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexoxy)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4,7-bis[4-[4-(2-ethylhexoxy)phenyl]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;5-fluoro-4,7-bis[5-(4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(2-fluoro-4-methylphenyl)phenyl]-4-[4-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridine?

The IUPAC name of 4,7-bis[2-(4-butylphenyl)ethynyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexoxy)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4,7-bis[4-[4-(2-ethylhexoxy)phenyl]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;5-fluoro-4,7-bis[5-(4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(2-fluoro-4-methylphenyl)phenyl]-4-[4-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 158105090) is 4,7-bis[2-(4-butylphenyl)ethynyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexoxy)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4,7-bis[4-[4-(2-ethylhexoxy)phenyl]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;5-fluoro-4,7-bis[5-(4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(2-fluoro-4-methylphenyl)phenyl]-4-[4-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

What is the SMILES notation for 4,7-bis[2-(4-butylphenyl)ethynyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexoxy)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4,7-bis[4-[4-(2-ethylhexoxy)phenyl]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;5-fluoro-4,7-bis[5-(4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(2-fluoro-4-methylphenyl)phenyl]-4-[4-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridine?

The canonical SMILES for 4,7-bis[2-(4-butylphenyl)ethynyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexoxy)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4,7-bis[4-[4-(2-ethylhexoxy)phenyl]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;5-fluoro-4,7-bis[5-(4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(2-fluoro-4-methylphenyl)phenyl]-4-[4-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridine is CCCC(F)(F)C(F)(F)c1ccc(-c2ccc(-c3ncc(-c4ccc(-c5ccc(C)cc5F)cc4)c4nsnc34)cc2)c(F)c1.CCCCC(CC)COc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCC(CC)CCCC)cc5)cc4)c4nsnc34)cc2)cc1.CCCCC(CC)COc1ccc(-c2ccc(-c3cnc(-c4ccc(-c5ccc(OCC(CC)CCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4ccc(-c5ccc(CCCCC)cc5)s4)c4nsnc34)s2)cc1.CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCC)cc5)cc4)c4nsnc34)cc2)cc1.CCCCCc1ccc(-c2ccc(-c3cnc(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCC)cc3)c3nsnc23)cc1.

What is the InChIKey of 4,7-bis[2-(4-butylphenyl)ethynyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexoxy)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4,7-bis[4-[4-(2-ethylhexoxy)phenyl]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;5-fluoro-4,7-bis[5-(4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(2-fluoro-4-methylphenyl)phenyl]-4-[4-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridine?

The InChIKey is FPSRTDPMCBGRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N2O2S.C41H45F2N3O2S3.C40H40N2S.C36H35FN2S3.C35H25F6N3S.C35H33F2N3S3.C30H28N2S/c1-5-9-11-33(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;1-5-9-11-26(7-3)24-47-28-13-15-30(33(42)21-28)35-17-18-37(49-35)32-23-44-40(41-39(32)45-51-46-41)38-20-19-36(50-38)31-16-14-29(22-34(31)43)48-25-27(8-4)12-10-6-2;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;1-3-5-7-9-24-11-15-26(16-12-24)30-19-21-32(40-30)28-23-29(37)34(36-35(28)38-42-39-36)33-22-20-31(41-33)27-17-13-25(14-18-27)10-8-6-4-2;1-3-16-34(38,39)35(40,41)25-13-15-27(30(37)18-25)22-9-11-24(12-10-22)31-33-32(43-45-44-33)28(19-42-31)23-7-5-21(6-8-23)26-14-4-20(2)17-29(26)36;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/h13-30,33-34H,5-12,31-32H2,1-4H3;13-23,26-27H,5-12,24-25H2,1-4H3;11-28H,3-10H2,1-2H3;11-23H,3-10H2,1-2H3;4-15,17-19H,3,16H2,1-2H3;11-21H,3-10H2,1-2H3;9-16,21-22H,3-8H2,1-2H3.

What are the key properties of 4,7-bis[2-(4-butylphenyl)ethynyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexoxy)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4,7-bis[4-[4-(2-ethylhexoxy)phenyl]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;5-fluoro-4,7-bis[5-(4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(2-fluoro-4-methylphenyl)phenyl]-4-[4-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridine?

4,7-bis[2-(4-butylphenyl)ethynyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexoxy)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4,7-bis[4-[4-(2-ethylhexoxy)phenyl]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;5-fluoro-4,7-bis[5-(4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(2-fluoro-4-methylphenyl)phenyl]-4-[4-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 4346.92 g/mol, XLogP of 80.47, 86 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis[2-(4-butylphenyl)ethynyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexoxy)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4,7-bis[4-[4-(2-ethylhexoxy)phenyl]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;5-fluoro-4,7-bis[5-(4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(2-fluoro-4-methylphenyl)phenyl]-4-[4-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 158105090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).