2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine

C26H17F6NS2 — CID 102162968

About 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine

2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine (PubChem CID 102162968) has the molecular formula C26H17F6NS2 and a molecular weight of 521.55 g/mol. Its IUPAC name is 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine.

Molecular Properties

• Compound Name: 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
• PubChem CID: 102162968
• Molecular Formula: C26H17F6NS2
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.07
• IUPAC Name: 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
• SMILES: Cc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccn3)sc2C)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C26H17F6NS2/c1-14-17(12-20(34-14)16-8-4-3-5-9-16)22-23(25(29,30)26(31,32)24(22,27)28)18-13-21(35-15(18)2)19-10-6-7-11-33-19/h3-13H,1-2H3
• InChIKey: UHRRBQLFUXGLHG-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 12.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine?

The IUPAC name of 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine (CID 102162968) is 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine.

What is the SMILES notation for 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine?

The canonical SMILES for 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine is Cc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccn3)sc2C)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine?

The InChIKey is UHRRBQLFUXGLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F6NS2/c1-14-17(12-20(34-14)16-8-4-3-5-9-16)22-23(25(29,30)26(31,32)24(22,27)28)18-13-21(35-15(18)2)19-10-6-7-11-33-19/h3-13H,1-2H3.

What are the key properties of 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine?

2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine has a molecular weight of 521.55 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine is sourced from PubChem (CID 102162968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).