4-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenyl-1,3-thiazol-4-yl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenyl-1,3-thiazole

C41H24F6N2S4 — CID 102342594

About 4-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenyl-1,3-thiazol-4-yl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenyl-1,3-thiazole

4-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenyl-1,3-thiazol-4-yl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenyl-1,3-thiazole (PubChem CID 102342594) has the molecular formula C41H24F6N2S4 and a molecular weight of 786.91 g/mol. Its IUPAC name is 4-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenyl-1,3-thiazol-4-yl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenyl-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenyl-1,3-thiazol-4-yl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenyl-1,3-thiazole
• PubChem CID: 102342594
• Molecular Formula: C41H24F6N2S4
• Molecular Weight: 786.91 g/mol
• Exact Mass: 786.07
• IUPAC Name: 4-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenyl-1,3-thiazol-4-yl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenyl-1,3-thiazole
• SMILES: Cc1sc2cc(-c3csc(-c4ccccc4)n3)ccc2c1C1=C(c2c(C)sc3cc(-c4csc(-c5ccccc5)n4)ccc23)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C41H24F6N2S4/c1-21-33(27-15-13-25(17-31(27)52-21)29-19-50-37(48-29)23-9-5-3-6-10-23)35-36(40(44,45)41(46,47)39(35,42)43)34-22(2)53-32-18-26(14-16-28(32)34)30-20-51-38(49-30)24-11-7-4-8-12-24/h3-20H,1-2H3
• InChIKey: TZAQBSOOPMBGKM-UHFFFAOYSA-N
• XLogP: 14.14
• TPSA: 25.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.91
LogP ≤ 5	14.14
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-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenyl-1,3-thiazol-4-yl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenyl-1,3-thiazole?

The IUPAC name of 4-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenyl-1,3-thiazol-4-yl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenyl-1,3-thiazole (CID 102342594) is 4-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenyl-1,3-thiazol-4-yl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenyl-1,3-thiazole.

What is the SMILES notation for 4-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenyl-1,3-thiazol-4-yl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenyl-1,3-thiazole?

The canonical SMILES for 4-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenyl-1,3-thiazol-4-yl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenyl-1,3-thiazole is Cc1sc2cc(-c3csc(-c4ccccc4)n3)ccc2c1C1=C(c2c(C)sc3cc(-c4csc(-c5ccccc5)n4)ccc23)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of 4-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenyl-1,3-thiazol-4-yl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenyl-1,3-thiazole?

The InChIKey is TZAQBSOOPMBGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24F6N2S4/c1-21-33(27-15-13-25(17-31(27)52-21)29-19-50-37(48-29)23-9-5-3-6-10-23)35-36(40(44,45)41(46,47)39(35,42)43)34-22(2)53-32-18-26(14-16-28(32)34)30-20-51-38(49-30)24-11-7-4-8-12-24/h3-20H,1-2H3.

What are the key properties of 4-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenyl-1,3-thiazol-4-yl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenyl-1,3-thiazole?

4-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenyl-1,3-thiazol-4-yl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenyl-1,3-thiazole has a molecular weight of 786.91 g/mol, XLogP of 14.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenyl-1,3-thiazol-4-yl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 102342594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).