2-[3-tert-butyl-5-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine

C37H33N3O2+2 — CID 168758281

About 2-[3-tert-butyl-5-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine

2-[3-tert-butyl-5-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine (PubChem CID 168758281) has the molecular formula C37H33N3O2+2 and a molecular weight of 551.69 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine
• PubChem CID: 168758281
• Molecular Formula: C37H33N3O2+2
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.26
• IUPAC Name: 2-[3-tert-butyl-5-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine
• SMILES: C[N+]1=C=[N+](c2cccc(Oc3cc(-c4cc(-c5cccc(Oc6ccccc6)c5)ccn4)cc(C(C)(C)C)c3)c2)C=C1
• InChI: InChI=1S/C37H33N3O2/c1-37(2,3)30-20-29(22-35(24-30)42-34-15-9-11-31(25-34)40-19-18-39(4)26-40)36-23-28(16-17-38-36)27-10-8-14-33(21-27)41-32-12-6-5-7-13-32/h5-25H,1-4H3/q+2
• InChIKey: HTORVQJOOAHYEE-UHFFFAOYSA-N
• XLogP: 9.24
• 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	551.69
LogP ≤ 5	9.24
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-tert-butyl-5-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine?

The IUPAC name of 2-[3-tert-butyl-5-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine (CID 168758281) is 2-[3-tert-butyl-5-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine.

What is the SMILES notation for 2-[3-tert-butyl-5-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine?

The canonical SMILES for 2-[3-tert-butyl-5-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine is C[N+]1=C=[N+](c2cccc(Oc3cc(-c4cc(-c5cccc(Oc6ccccc6)c5)ccn4)cc(C(C)(C)C)c3)c2)C=C1.

What is the InChIKey of 2-[3-tert-butyl-5-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine?

The InChIKey is HTORVQJOOAHYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N3O2/c1-37(2,3)30-20-29(22-35(24-30)42-34-15-9-11-31(25-34)40-19-18-39(4)26-40)36-23-28(16-17-38-36)27-10-8-14-33(21-27)41-32-12-6-5-7-13-32/h5-25H,1-4H3/q+2.

What are the key properties of 2-[3-tert-butyl-5-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine?

2-[3-tert-butyl-5-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine has a molecular weight of 551.69 g/mol, XLogP of 9.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine is sourced from PubChem (CID 168758281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).