3-[2-(4-methoxyphenyl)-4-phenyl-1H-imidazol-5-yl]-6-[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one

C45H32N4O3 — CID 135420505

About 3-[2-(4-methoxyphenyl)-4-phenyl-1H-imidazol-5-yl]-6-[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one

3-[2-(4-methoxyphenyl)-4-phenyl-1H-imidazol-5-yl]-6-[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one (PubChem CID 135420505) has the molecular formula C45H32N4O3 and a molecular weight of 676.78 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)-4-phenyl-1H-imidazol-5-yl]-6-[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one.

Molecular Properties

• Compound Name: 3-[2-(4-methoxyphenyl)-4-phenyl-1H-imidazol-5-yl]-6-[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one
• PubChem CID: 135420505
• Molecular Formula: C45H32N4O3
• Molecular Weight: 676.78 g/mol
• Exact Mass: 676.25
• IUPAC Name: 3-[2-(4-methoxyphenyl)-4-phenyl-1H-imidazol-5-yl]-6-[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one
• SMILES: COc1ccc(-c2nc(-c3ccc4c(c3)-c3cc(-c5[nH]c(-c6ccc(OC)cc6)nc5-c5ccccc5)ccc3C4=O)c(-c3ccccc3)[nH]2)cc1
• InChI: InChI=1S/C45H32N4O3/c1-51-33-19-13-29(14-20-33)44-46-39(27-9-5-3-6-10-27)41(48-44)31-17-23-35-37(25-31)38-26-32(18-24-36(38)43(35)50)42-40(28-11-7-4-8-12-28)47-45(49-42)30-15-21-34(52-2)22-16-30/h3-26H,1-2H3,(H,46,48)(H,47,49)
• InChIKey: HHSBTKPTBVVXSV-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.78
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)-4-phenyl-1H-imidazol-5-yl]-6-[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one?

The IUPAC name of 3-[2-(4-methoxyphenyl)-4-phenyl-1H-imidazol-5-yl]-6-[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one (CID 135420505) is 3-[2-(4-methoxyphenyl)-4-phenyl-1H-imidazol-5-yl]-6-[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one.

What is the SMILES notation for 3-[2-(4-methoxyphenyl)-4-phenyl-1H-imidazol-5-yl]-6-[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one?

The canonical SMILES for 3-[2-(4-methoxyphenyl)-4-phenyl-1H-imidazol-5-yl]-6-[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one is COc1ccc(-c2nc(-c3ccc4c(c3)-c3cc(-c5[nH]c(-c6ccc(OC)cc6)nc5-c5ccccc5)ccc3C4=O)c(-c3ccccc3)[nH]2)cc1.

What is the InChIKey of 3-[2-(4-methoxyphenyl)-4-phenyl-1H-imidazol-5-yl]-6-[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one?

The InChIKey is HHSBTKPTBVVXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4O3/c1-51-33-19-13-29(14-20-33)44-46-39(27-9-5-3-6-10-27)41(48-44)31-17-23-35-37(25-31)38-26-32(18-24-36(38)43(35)50)42-40(28-11-7-4-8-12-28)47-45(49-42)30-15-21-34(52-2)22-16-30/h3-26H,1-2H3,(H,46,48)(H,47,49).

What are the key properties of 3-[2-(4-methoxyphenyl)-4-phenyl-1H-imidazol-5-yl]-6-[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one?

3-[2-(4-methoxyphenyl)-4-phenyl-1H-imidazol-5-yl]-6-[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one has a molecular weight of 676.78 g/mol, XLogP of 10.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-methoxyphenyl)-4-phenyl-1H-imidazol-5-yl]-6-[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one is sourced from PubChem (CID 135420505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).