5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine

C30H26F3N — CID 139858367

About 5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine

5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine (PubChem CID 139858367) has the molecular formula C30H26F3N and a molecular weight of 457.54 g/mol. Its IUPAC name is 5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine.

Molecular Properties

• Compound Name: 5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
• PubChem CID: 139858367
• Molecular Formula: C30H26F3N
• Molecular Weight: 457.54 g/mol
• Exact Mass: 457.20
• IUPAC Name: 5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
• SMILES: CCCCCc1ccc(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)nc1
• InChI: InChI=1S/C30H26F3N/c1-2-3-4-5-24-13-16-26(34-20-24)15-12-22-8-6-21(7-9-22)10-11-23-14-17-27-25(18-23)19-28(31)30(33)29(27)32/h6-9,13-14,16-20H,2-5,12,15H2,1H3
• InChIKey: QSWPRAWANRTIMX-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.54
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine?

The IUPAC name of 5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine (CID 139858367) is 5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine.

What is the SMILES notation for 5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine?

The canonical SMILES for 5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine is CCCCCc1ccc(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)nc1.

What is the InChIKey of 5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine?

The InChIKey is QSWPRAWANRTIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N/c1-2-3-4-5-24-13-16-26(34-20-24)15-12-22-8-6-21(7-9-22)10-11-23-14-17-27-25(18-23)19-28(31)30(33)29(27)32/h6-9,13-14,16-20H,2-5,12,15H2,1H3.

What are the key properties of 5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine?

5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine has a molecular weight of 457.54 g/mol, XLogP of 7.57, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine is sourced from PubChem (CID 139858367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).