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

C27H19F6NOS2 — CID 54355111

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

4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine (PubChem CID 54355111) has the molecular formula C27H19F6NOS2 and a molecular weight of 551.58 g/mol. Its IUPAC name is 4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine.

Molecular Properties

• Compound Name: 4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
• PubChem CID: 54355111
• Molecular Formula: C27H19F6NOS2
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.08
• IUPAC Name: 4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
• SMILES: COc1ccc(-c2cc(C3=C(c4cc(-c5ccncc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
• InChI: InChI=1S/C27H19F6NOS2/c1-14-19(12-21(36-14)16-4-6-18(35-3)7-5-16)23-24(26(30,31)27(32,33)25(23,28)29)20-13-22(37-15(20)2)17-8-10-34-11-9-17/h4-13H,1-3H3
• InChIKey: UIOOCLKDKNOQNL-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 22.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine (CID 54355111) is 4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine.

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

The canonical SMILES for 4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine is COc1ccc(-c2cc(C3=C(c4cc(-c5ccncc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.

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

The InChIKey is UIOOCLKDKNOQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6NOS2/c1-14-19(12-21(36-14)16-4-6-18(35-3)7-5-16)23-24(26(30,31)27(32,33)25(23,28)29)20-13-22(37-15(20)2)17-8-10-34-11-9-17/h4-13H,1-3H3.

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

4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine has a molecular weight of 551.58 g/mol, XLogP of 8.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine is sourced from PubChem (CID 54355111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).