2-[4-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]naphthalen-2-yl]-4-(3-phenoxyphenyl)pyridine

C37H27N3O2+2 — CID 168758277

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

2-[4-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]naphthalen-2-yl]-4-(3-phenoxyphenyl)pyridine (PubChem CID 168758277) has the molecular formula C37H27N3O2+2 and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-[4-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]naphthalen-2-yl]-4-(3-phenoxyphenyl)pyridine.

Molecular Properties

• Compound Name: 2-[4-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]naphthalen-2-yl]-4-(3-phenoxyphenyl)pyridine
• PubChem CID: 168758277
• Molecular Formula: C37H27N3O2+2
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.21
• IUPAC Name: 2-[4-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]naphthalen-2-yl]-4-(3-phenoxyphenyl)pyridine
• SMILES: C[N+]1=C=[N+](c2cccc(Oc3cc(-c4cc(-c5cccc(Oc6ccccc6)c5)ccn4)cc4ccccc34)c2)C=C1
• InChI: InChI=1S/C37H27N3O2/c1-39-19-20-40(26-39)31-11-8-15-34(25-31)42-37-24-30(21-29-9-5-6-16-35(29)37)36-23-28(17-18-38-36)27-10-7-14-33(22-27)41-32-12-3-2-4-13-32/h2-25H,1H3/q+2
• InChIKey: ZDLNZIDGQUPJBG-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 37.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	9.10
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-[4-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]naphthalen-2-yl]-4-(3-phenoxyphenyl)pyridine?

The IUPAC name of 2-[4-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]naphthalen-2-yl]-4-(3-phenoxyphenyl)pyridine (CID 168758277) is 2-[4-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]naphthalen-2-yl]-4-(3-phenoxyphenyl)pyridine.

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

The canonical SMILES for 2-[4-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]naphthalen-2-yl]-4-(3-phenoxyphenyl)pyridine is C[N+]1=C=[N+](c2cccc(Oc3cc(-c4cc(-c5cccc(Oc6ccccc6)c5)ccn4)cc4ccccc34)c2)C=C1.

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

The InChIKey is ZDLNZIDGQUPJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N3O2/c1-39-19-20-40(26-39)31-11-8-15-34(25-31)42-37-24-30(21-29-9-5-6-16-35(29)37)36-23-28(17-18-38-36)27-10-7-14-33(22-27)41-32-12-3-2-4-13-32/h2-25H,1H3/q+2.

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

2-[4-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]naphthalen-2-yl]-4-(3-phenoxyphenyl)pyridine has a molecular weight of 545.64 g/mol, XLogP of 9.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]naphthalen-2-yl]-4-(3-phenoxyphenyl)pyridine is sourced from PubChem (CID 168758277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).