[4-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]-[4-[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]methanone

C45H34N4O — CID 135438613

About [4-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]-[4-[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]methanone

[4-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]-[4-[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]methanone (PubChem CID 135438613) has the molecular formula C45H34N4O and a molecular weight of 646.79 g/mol. Its IUPAC name is [4-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]-[4-[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]methanone.

Molecular Properties

• Compound Name: [4-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]-[4-[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]methanone
• PubChem CID: 135438613
• Molecular Formula: C45H34N4O
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.27
• IUPAC Name: [4-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]-[4-[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]methanone
• SMILES: Cc1ccc(-c2nc(-c3ccc(C(=O)c4ccc(-c5[nH]c(-c6ccc(C)cc6)nc5-c5ccccc5)cc4)cc3)c(-c3ccccc3)[nH]2)cc1
• InChI: InChI=1S/C45H34N4O/c1-29-13-17-37(18-14-29)44-46-39(31-9-5-3-6-10-31)41(48-44)33-21-25-35(26-22-33)43(50)36-27-23-34(24-28-36)42-40(32-11-7-4-8-12-32)47-45(49-42)38-19-15-30(2)16-20-38/h3-28H,1-2H3,(H,46,48)(H,47,49)
• InChIKey: KLXINUMMZALTLD-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]-[4-[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]methanone?

The IUPAC name of [4-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]-[4-[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]methanone (CID 135438613) is [4-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]-[4-[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]methanone.

What is the SMILES notation for [4-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]-[4-[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]methanone?

The canonical SMILES for [4-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]-[4-[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]methanone is Cc1ccc(-c2nc(-c3ccc(C(=O)c4ccc(-c5[nH]c(-c6ccc(C)cc6)nc5-c5ccccc5)cc4)cc3)c(-c3ccccc3)[nH]2)cc1.

What is the InChIKey of [4-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]-[4-[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]methanone?

The InChIKey is KLXINUMMZALTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N4O/c1-29-13-17-37(18-14-29)44-46-39(31-9-5-3-6-10-31)41(48-44)33-21-25-35(26-22-33)43(50)36-27-23-34(24-28-36)42-40(32-11-7-4-8-12-32)47-45(49-42)38-19-15-30(2)16-20-38/h3-28H,1-2H3,(H,46,48)(H,47,49).

What are the key properties of [4-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]-[4-[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]methanone?

[4-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]-[4-[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]methanone has a molecular weight of 646.79 g/mol, XLogP of 10.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]-[4-[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]methanone is sourced from PubChem (CID 135438613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).