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

C47H32F6N2OS3 — CID 139189732

About 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

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 (PubChem CID 139189732) has the molecular formula C47H32F6N2OS3 and a molecular weight of 850.98 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139189732
• Molecular Formula: C47H32F6N2OS3
• Molecular Weight: 850.98 g/mol
• Exact Mass: 850.16
• IUPAC Name: 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
• SMILES: Cc1ccc(-c2ccc(-c3ccc(COc4ccc(-c5cc(C6=C(c7cc(-c8ccccc8)sc7C)C(F)(F)C(F)(F)C6(F)F)c(C)s5)cc4)cc3)c3nsnc23)cc1
• InChI: InChI=1S/C47H32F6N2OS3/c1-26-9-13-30(14-10-26)35-21-22-36(44-43(35)54-59-55-44)31-15-11-29(12-16-31)25-56-34-19-17-33(18-20-34)40-24-38(28(3)58-40)42-41(45(48,49)47(52,53)46(42,50)51)37-23-39(57-27(37)2)32-7-5-4-6-8-32/h4-24H,25H2,1-3H3
• InChIKey: URVOCVDHITUGAY-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 35.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.98
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(-c2ccc(-c3ccc(COc4ccc(-c5cc(C6=C(c7cc(-c8ccccc8)sc7C)C(F)(F)C(F)(F)C6(F)F)c(C)s5)cc4)cc3)c3nsnc23)cc1.

What is the InChIKey of 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?

The InChIKey is URVOCVDHITUGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32F6N2OS3/c1-26-9-13-30(14-10-26)35-21-22-36(44-43(35)54-59-55-44)31-15-11-29(12-16-31)25-56-34-19-17-33(18-20-34)40-24-38(28(3)58-40)42-41(45(48,49)47(52,53)46(42,50)51)37-23-39(57-27(37)2)32-7-5-4-6-8-32/h4-24H,25H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 850.98 g/mol, XLogP of 14.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 139189732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).