2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)-3-phenylpyridine

C39H29N3O2+2 — CID 168758360

About 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)-3-phenylpyridine

2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)-3-phenylpyridine (PubChem CID 168758360) has the molecular formula C39H29N3O2+2 and a molecular weight of 571.68 g/mol. Its IUPAC name is 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)-3-phenylpyridine.

Molecular Properties

• Compound Name: 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)-3-phenylpyridine
• PubChem CID: 168758360
• Molecular Formula: C39H29N3O2+2
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.22
• IUPAC Name: 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)-3-phenylpyridine
• SMILES: C[N+]1=C=[N+](c2cccc(Oc3cccc(-c4nccc(-c5cccc(Oc6ccccc6)c5)c4-c4ccccc4)c3)c2)C=C1
• InChI: InChI=1S/C39H29N3O2/c1-41-23-24-42(28-41)32-15-10-20-36(27-32)44-35-19-9-14-31(26-35)39-38(29-11-4-2-5-12-29)37(21-22-40-39)30-13-8-18-34(25-30)43-33-16-6-3-7-17-33/h2-27H,1H3/q+2
• InChIKey: FZAWYQDZRFLWSU-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 37.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)-3-phenylpyridine?

The IUPAC name of 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)-3-phenylpyridine (CID 168758360) is 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)-3-phenylpyridine.

What is the SMILES notation for 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)-3-phenylpyridine?

The canonical SMILES for 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)-3-phenylpyridine is C[N+]1=C=[N+](c2cccc(Oc3cccc(-c4nccc(-c5cccc(Oc6ccccc6)c5)c4-c4ccccc4)c3)c2)C=C1.

What is the InChIKey of 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)-3-phenylpyridine?

The InChIKey is FZAWYQDZRFLWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N3O2/c1-41-23-24-42(28-41)32-15-10-20-36(27-32)44-35-19-9-14-31(26-35)39-38(29-11-4-2-5-12-29)37(21-22-40-39)30-13-8-18-34(25-30)43-33-16-6-3-7-17-33/h2-27H,1H3/q+2.

What are the key properties of 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)-3-phenylpyridine?

2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)-3-phenylpyridine has a molecular weight of 571.68 g/mol, XLogP of 9.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)-3-phenylpyridine is sourced from PubChem (CID 168758360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).