4-[2-[1-fluoro-6-[2-(5-pentyl-2-pyridinyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile

C31H31FN2 — CID 139872483

About 4-[2-[1-fluoro-6-[2-(5-pentyl-2-pyridinyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile

4-[2-[1-fluoro-6-[2-(5-pentyl-2-pyridinyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139872483) has the molecular formula C31H31FN2 and a molecular weight of 450.60 g/mol. Its IUPAC name is 4-[2-[1-fluoro-6-[2-(5-pentyl-2-pyridinyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[1-fluoro-6-[2-(5-pentyl-2-pyridinyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
• PubChem CID: 139872483
• Molecular Formula: C31H31FN2
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.25
• IUPAC Name: 4-[2-[1-fluoro-6-[2-(5-pentyl-2-pyridinyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
• SMILES: CCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)nc1
• InChI: InChI=1S/C31H31FN2/c1-2-3-4-5-26-12-18-29(34-22-26)17-11-24-13-19-30-28(20-24)16-15-27(31(30)32)14-10-23-6-8-25(21-33)9-7-23/h6-9,12-13,15-16,18-20,22H,2-5,10-11,14,17H2,1H3
• InChIKey: UHPGRZCRXJHGHJ-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 36.68 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.60
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-fluoro-6-[2-(5-pentyl-2-pyridinyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The IUPAC name of 4-[2-[1-fluoro-6-[2-(5-pentyl-2-pyridinyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile (CID 139872483) is 4-[2-[1-fluoro-6-[2-(5-pentyl-2-pyridinyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile.

What is the SMILES notation for 4-[2-[1-fluoro-6-[2-(5-pentyl-2-pyridinyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The canonical SMILES for 4-[2-[1-fluoro-6-[2-(5-pentyl-2-pyridinyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile is CCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)nc1.

What is the InChIKey of 4-[2-[1-fluoro-6-[2-(5-pentyl-2-pyridinyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The InChIKey is UHPGRZCRXJHGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2/c1-2-3-4-5-26-12-18-29(34-22-26)17-11-24-13-19-30-28(20-24)16-15-27(31(30)32)14-10-23-6-8-25(21-33)9-7-23/h6-9,12-13,15-16,18-20,22H,2-5,10-11,14,17H2,1H3.

What are the key properties of 4-[2-[1-fluoro-6-[2-(5-pentyl-2-pyridinyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?

4-[2-[1-fluoro-6-[2-(5-pentyl-2-pyridinyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 450.60 g/mol, XLogP of 7.55, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-fluoro-6-[2-(5-pentyl-2-pyridinyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139872483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).