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;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

C161H172F8N8O5S9 — CID 162258235

About 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;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

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;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 (PubChem CID 162258235) has the molecular formula C161H172F8N8O5S9 and a molecular weight of 2739.78 g/mol. Its IUPAC name is 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;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.

Molecular Properties

• Compound Name: 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;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
• PubChem CID: 162258235
• Molecular Formula: C161H172F8N8O5S9
• Molecular Weight: 2739.78 g/mol
• Exact Mass: 2737.08
• IUPAC Name: 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;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
• SMILES: CCCCC(CC)C(F)(F)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)C(CC)CCCC)cc5)s4)c4nsnc34)s2)cc1.CCCCC(CC)Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CC(CC)CCCC)cc5)s4)c4nsnc34)s2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)C(CC)CCCC)cc5)s4)c4nsnc34)c(F)c2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(CCC(CC)CCCC)cc4F)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C42H44F4N2O2S3.C42H48N2S3.C40H39F3N2O2S2.C37H41FN2OS/c1-5-9-11-29(7-3)41(43,44)49-31-17-13-27(14-18-31)35-23-25-37(51-35)33-21-22-34(40-39(33)47-53-48-40)38-26-24-36(52-38)28-15-19-32(20-16-28)50-42(45,46)30(8-4)12-10-6-2;1-5-9-11-29(7-3)27-31-13-17-33(18-14-31)37-23-25-39(45-37)35-21-22-36(42-41(35)43-47-44-42)40-26-24-38(46-40)34-19-15-32(16-20-34)28-30(8-4)12-10-6-2;1-4-7-9-29(6-3)40(42,43)47-31-17-12-27(13-18-31)36-22-23-37(48-36)34-21-20-33(38-39(34)45-49-44-38)32-19-14-28(25-35(32)41)26-10-15-30(16-11-26)46-24-8-5-2;1-4-7-9-26(6-3)10-11-27-12-21-33(35(38)25-27)34-23-22-32(36-37(34)40-42-39-36)30-15-13-28(14-16-30)29-17-19-31(20-18-29)41-24-8-5-2/h13-26,29-30H,5-12H2,1-4H3;13-26,29-30H,5-12,27-28H2,1-4H3;10-23,25,29H,4-9,24H2,1-3H3;12-23,25-26H,4-11,24H2,1-3H3
• InChIKey: ZYWNJACKZLPBKP-UHFFFAOYSA-N
• XLogP: 52.94
• TPSA: 149.27 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 63
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2739.78
LogP ≤ 5	52.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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-(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;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?

The IUPAC name of 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;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 162258235) is 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;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.

What is the SMILES notation for 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;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?

The canonical SMILES for 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;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 is CCCCC(CC)C(F)(F)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)C(CC)CCCC)cc5)s4)c4nsnc34)s2)cc1.CCCCC(CC)Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CC(CC)CCCC)cc5)s4)c4nsnc34)s2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)C(CC)CCCC)cc5)s4)c4nsnc34)c(F)c2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(CCC(CC)CCCC)cc4F)c4nsnc34)cc2)cc1.

What is the InChIKey of 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;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?

The InChIKey is ZYWNJACKZLPBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F4N2O2S3.C42H48N2S3.C40H39F3N2O2S2.C37H41FN2OS/c1-5-9-11-29(7-3)41(43,44)49-31-17-13-27(14-18-31)35-23-25-37(51-35)33-21-22-34(40-39(33)47-53-48-40)38-26-24-36(52-38)28-15-19-32(20-16-28)50-42(45,46)30(8-4)12-10-6-2;1-5-9-11-29(7-3)27-31-13-17-33(18-14-31)37-23-25-39(45-37)35-21-22-36(42-41(35)43-47-44-42)40-26-24-38(46-40)34-19-15-32(16-20-34)28-30(8-4)12-10-6-2;1-4-7-9-29(6-3)40(42,43)47-31-17-12-27(13-18-31)36-22-23-37(48-36)34-21-20-33(38-39(34)45-49-44-38)32-19-14-28(25-35(32)41)26-10-15-30(16-11-26)46-24-8-5-2;1-4-7-9-26(6-3)10-11-27-12-21-33(35(38)25-27)34-23-22-32(36-37(34)40-42-39-36)30-15-13-28(14-16-30)29-17-19-31(20-18-29)41-24-8-5-2/h13-26,29-30H,5-12H2,1-4H3;13-26,29-30H,5-12,27-28H2,1-4H3;10-23,25,29H,4-9,24H2,1-3H3;12-23,25-26H,4-11,24H2,1-3H3.

What are the key properties of 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;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?

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;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 has a molecular weight of 2739.78 g/mol, XLogP of 52.94, 63 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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;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 is sourced from PubChem (CID 162258235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).