4-[3,5-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine

C37H27N5+2 — CID 102498301

About 4-[3,5-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine

4-[3,5-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 102498301) has the molecular formula C37H27N5+2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 4-[3,5-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

• Compound Name: 4-[3,5-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine
• PubChem CID: 102498301
• Molecular Formula: C37H27N5+2
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.23
• IUPAC Name: 4-[3,5-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine
• SMILES: C[n+]1ccc(C#Cc2cc(C#Cc3cc[n+](C)cc3)cc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)c2)cc1
• InChI: InChI=1S/C37H27N5/c1-41-19-13-28(14-20-41)9-11-30-23-31(12-10-29-15-21-42(2)22-16-29)25-32(24-30)33-26-36(34-7-3-5-17-38-34)40-37(27-33)35-8-4-6-18-39-35/h3-8,13-27H,1-2H3/q+2
• InChIKey: PEHRHGXHBVTANV-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 46.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The IUPAC name of 4-[3,5-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine (CID 102498301) is 4-[3,5-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine.

What is the SMILES notation for 4-[3,5-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The canonical SMILES for 4-[3,5-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine is C[n+]1ccc(C#Cc2cc(C#Cc3cc[n+](C)cc3)cc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)c2)cc1.

What is the InChIKey of 4-[3,5-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The InChIKey is PEHRHGXHBVTANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N5/c1-41-19-13-28(14-20-41)9-11-30-23-31(12-10-29-15-21-42(2)22-16-29)25-32(24-30)33-26-36(34-7-3-5-17-38-34)40-37(27-33)35-8-4-6-18-39-35/h3-8,13-27H,1-2H3/q+2.

What are the key properties of 4-[3,5-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine?

4-[3,5-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 541.66 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 102498301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).