2-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]pyridine

C37H24F6N2O2S2 — CID 166754527

About 2-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]pyridine

2-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]pyridine (PubChem CID 166754527) has the molecular formula C37H24F6N2O2S2 and a molecular weight of 706.73 g/mol. Its IUPAC name is 2-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]pyridine.

Molecular Properties

• Compound Name: 2-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]pyridine
• PubChem CID: 166754527
• Molecular Formula: C37H24F6N2O2S2
• Molecular Weight: 706.73 g/mol
• Exact Mass: 706.12
• IUPAC Name: 2-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]pyridine
• SMILES: COc1ccc(-c2cc(C3=C(c4csc(-c5ccc(OC)c(-c6ccccn6)c5)c4)C(F)(F)C(F)(F)C3(F)F)cs2)cc1-c1ccccn1
• InChI: InChI=1S/C37H24F6N2O2S2/c1-46-29-11-9-21(15-25(29)27-7-3-5-13-44-27)31-17-23(19-48-31)33-34(36(40,41)37(42,43)35(33,38)39)24-18-32(49-20-24)22-10-12-30(47-2)26(16-22)28-8-4-6-14-45-28/h3-20H,1-2H3
• InChIKey: QIRWPMXVVKKPTH-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 44.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.73
LogP ≤ 5	11.12
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 2-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]pyridine?

The IUPAC name of 2-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]pyridine (CID 166754527) is 2-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]pyridine.

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

The canonical SMILES for 2-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]pyridine is COc1ccc(-c2cc(C3=C(c4csc(-c5ccc(OC)c(-c6ccccn6)c5)c4)C(F)(F)C(F)(F)C3(F)F)cs2)cc1-c1ccccn1.

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

The InChIKey is QIRWPMXVVKKPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24F6N2O2S2/c1-46-29-11-9-21(15-25(29)27-7-3-5-13-44-27)31-17-23(19-48-31)33-34(36(40,41)37(42,43)35(33,38)39)24-18-32(49-20-24)22-10-12-30(47-2)26(16-22)28-8-4-6-14-45-28/h3-20H,1-2H3.

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

2-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]pyridine has a molecular weight of 706.73 g/mol, XLogP of 11.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]pyridine is sourced from PubChem (CID 166754527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).