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

C182H178Cl2F4N14O6S13 — CID 158868687

About 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

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 (PubChem CID 158868687) has the molecular formula C182H178Cl2F4N14O6S13 and a molecular weight of 3221.29 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158868687
• Molecular Formula: C182H178Cl2F4N14O6S13
• Molecular Weight: 3221.29 g/mol
• Exact Mass: 3216.97
• IUPAC Name: 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
• SMILES: CCC(CC)COc1ccc(-c2ccc(-c3c(F)c(F)c(-c4ccc(-c5ccc(OCC(CC)CC)cc5)s4)c4nsnc34)s2)cc1.CCC(CC)COc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCC(CC)CC)cc5)s4)c4nsnc34)s2)cc1.CCCCOc1ccc(-c2ccc(-c3c(Cl)c(Cl)c(-c4ccc(-c5ccc(OCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCN(CC)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(N(CC)CC)cc5)cc4)c4nsnc34)cc2)cc1.CCN(CC)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(N(CC)CC)cc5)s4)c4nsnc34)s2)cc1
• InChI: InChI=1S/C38H38F2N2O2S3.C38H38N4S.C38H40N2O2S3.C34H28Cl2F2N2O2S3.C34H34N4S3/c1-5-23(6-2)21-43-27-13-9-25(10-14-27)29-17-19-31(45-29)33-35(39)36(40)34(38-37(33)41-47-42-38)32-20-18-30(46-32)26-11-15-28(16-12-26)44-22-24(7-3)8-4;1-5-41(6-2)33-21-17-29(18-22-33)27-9-13-31(14-10-27)35-25-26-36(38-37(35)39-43-40-38)32-15-11-28(12-16-32)30-19-23-34(24-20-30)42(7-3)8-4;1-5-25(6-2)23-41-29-13-9-27(10-14-29)33-19-21-35(43-33)31-17-18-32(38-37(31)39-45-40-38)36-22-20-34(44-36)28-11-15-30(16-12-28)42-24-26(7-3)8-4;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;1-5-37(6-2)25-13-9-23(10-14-25)29-19-21-31(39-29)27-17-18-28(34-33(27)35-41-36-34)32-22-20-30(40-32)24-11-15-26(16-12-24)38(7-3)8-4/h9-20,23-24H,5-8,21-22H2,1-4H3;9-26H,5-8H2,1-4H3;9-22,25-26H,5-8,23-24H2,1-4H3;7-14,17-18H,3-6,15-16H2,1-2H3;9-22H,5-8H2,1-4H3
• InChIKey: JBOKPMGPAUEXAB-UHFFFAOYSA-N
• XLogP: 57.15
• TPSA: 197.24 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 60
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3221.29
LogP ≤ 5	57.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC(CC)COc1ccc(-c2ccc(-c3c(F)c(F)c(-c4ccc(-c5ccc(OCC(CC)CC)cc5)s4)c4nsnc34)s2)cc1.CCC(CC)COc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCC(CC)CC)cc5)s4)c4nsnc34)s2)cc1.CCCCOc1ccc(-c2ccc(-c3c(Cl)c(Cl)c(-c4ccc(-c5ccc(OCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.CCN(CC)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(N(CC)CC)cc5)cc4)c4nsnc34)cc2)cc1.CCN(CC)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(N(CC)CC)cc5)s4)c4nsnc34)s2)cc1.

What is the InChIKey of 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?

The InChIKey is JBOKPMGPAUEXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N2O2S3.C38H38N4S.C38H40N2O2S3.C34H28Cl2F2N2O2S3.C34H34N4S3/c1-5-23(6-2)21-43-27-13-9-25(10-14-27)29-17-19-31(45-29)33-35(39)36(40)34(38-37(33)41-47-42-38)32-20-18-30(46-32)26-11-15-28(16-12-26)44-22-24(7-3)8-4;1-5-41(6-2)33-21-17-29(18-22-33)27-9-13-31(14-10-27)35-25-26-36(38-37(35)39-43-40-38)32-15-11-28(12-16-32)30-19-23-34(24-20-30)42(7-3)8-4;1-5-25(6-2)23-41-29-13-9-27(10-14-29)33-19-21-35(43-33)31-17-18-32(38-37(31)39-45-40-38)36-22-20-34(44-36)28-11-15-30(16-12-28)42-24-26(7-3)8-4;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;1-5-37(6-2)25-13-9-23(10-14-25)29-19-21-31(39-29)27-17-18-28(34-33(27)35-41-36-34)32-22-20-30(40-32)24-11-15-26(16-12-24)38(7-3)8-4/h9-20,23-24H,5-8,21-22H2,1-4H3;9-26H,5-8H2,1-4H3;9-22,25-26H,5-8,23-24H2,1-4H3;7-14,17-18H,3-6,15-16H2,1-2H3;9-22H,5-8H2,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 3221.29 g/mol, XLogP of 57.15, 60 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158868687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).