4-[3-[3-(2,6-diphenylphenyl)phenoxy]phenyl]-2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]pyridine

C51H37N3O2+2 — CID 168758380

About 4-[3-[3-(2,6-diphenylphenyl)phenoxy]phenyl]-2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]pyridine

4-[3-[3-(2,6-diphenylphenyl)phenoxy]phenyl]-2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]pyridine (PubChem CID 168758380) has the molecular formula C51H37N3O2+2 and a molecular weight of 723.88 g/mol. Its IUPAC name is 4-[3-[3-(2,6-diphenylphenyl)phenoxy]phenyl]-2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]pyridine.

Molecular Properties

• Compound Name: 4-[3-[3-(2,6-diphenylphenyl)phenoxy]phenyl]-2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]pyridine
• PubChem CID: 168758380
• Molecular Formula: C51H37N3O2+2
• Molecular Weight: 723.88 g/mol
• Exact Mass: 723.29
• IUPAC Name: 4-[3-[3-(2,6-diphenylphenyl)phenoxy]phenyl]-2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]pyridine
• SMILES: C[N+]1=C=[N+](c2cccc(Oc3cccc(-c4cc(-c5cccc(Oc6cccc(-c7c(-c8ccccc8)cccc7-c7ccccc7)c6)c5)ccn4)c3)c2)C=C1
• InChI: InChI=1S/C51H37N3O2/c1-53-29-30-54(36-53)43-20-11-24-47(35-43)56-45-22-9-18-41(32-45)50-34-40(27-28-52-50)39-17-8-21-44(31-39)55-46-23-10-19-42(33-46)51-48(37-13-4-2-5-14-37)25-12-26-49(51)38-15-6-3-7-16-38/h2-35H,1H3/q+2
• InChIKey: PJEZHZXKNNRUOH-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 37.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.88
LogP ≤ 5	12.95
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 4-[3-[3-(2,6-diphenylphenyl)phenoxy]phenyl]-2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]pyridine?

The IUPAC name of 4-[3-[3-(2,6-diphenylphenyl)phenoxy]phenyl]-2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]pyridine (CID 168758380) is 4-[3-[3-(2,6-diphenylphenyl)phenoxy]phenyl]-2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]pyridine.

What is the SMILES notation for 4-[3-[3-(2,6-diphenylphenyl)phenoxy]phenyl]-2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]pyridine?

The canonical SMILES for 4-[3-[3-(2,6-diphenylphenyl)phenoxy]phenyl]-2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]pyridine is C[N+]1=C=[N+](c2cccc(Oc3cccc(-c4cc(-c5cccc(Oc6cccc(-c7c(-c8ccccc8)cccc7-c7ccccc7)c6)c5)ccn4)c3)c2)C=C1.

What is the InChIKey of 4-[3-[3-(2,6-diphenylphenyl)phenoxy]phenyl]-2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]pyridine?

The InChIKey is PJEZHZXKNNRUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N3O2/c1-53-29-30-54(36-53)43-20-11-24-47(35-43)56-45-22-9-18-41(32-45)50-34-40(27-28-52-50)39-17-8-21-44(31-39)55-46-23-10-19-42(33-46)51-48(37-13-4-2-5-14-37)25-12-26-49(51)38-15-6-3-7-16-38/h2-35H,1H3/q+2.

What are the key properties of 4-[3-[3-(2,6-diphenylphenyl)phenoxy]phenyl]-2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]pyridine?

4-[3-[3-(2,6-diphenylphenyl)phenoxy]phenyl]-2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]pyridine has a molecular weight of 723.88 g/mol, XLogP of 12.95, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(2,6-diphenylphenyl)phenoxy]phenyl]-2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]pyridine is sourced from PubChem (CID 168758380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).