10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenylnaphtho[1,2-e]benzimidazole

C49H32N4 — CID 138746198

About 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenylnaphtho[1,2-e]benzimidazole

10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenylnaphtho[1,2-e]benzimidazole (PubChem CID 138746198) has the molecular formula C49H32N4 and a molecular weight of 676.82 g/mol. Its IUPAC name is 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenylnaphtho[1,2-e]benzimidazole.

Molecular Properties

• Compound Name: 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenylnaphtho[1,2-e]benzimidazole
• PubChem CID: 138746198
• Molecular Formula: C49H32N4
• Molecular Weight: 676.82 g/mol
• Exact Mass: 676.26
• IUPAC Name: 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenylnaphtho[1,2-e]benzimidazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5ccc6ccc7c(nc(-c8ccccc8)n7-c7ccccc7)c6c5c4)c3)n2)cc1
• InChI: InChI=1S/C49H32N4/c1-5-14-34(15-6-1)43-32-44(35-16-7-2-8-17-35)51-48(50-43)40-21-13-20-38(30-40)39-27-25-33-24-26-36-28-29-45-47(46(36)42(33)31-39)52-49(37-18-9-3-10-19-37)53(45)41-22-11-4-12-23-41/h1-32H
• InChIKey: GZGKDIVAYOGGLM-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.82
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenylnaphtho[1,2-e]benzimidazole?

The IUPAC name of 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenylnaphtho[1,2-e]benzimidazole (CID 138746198) is 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenylnaphtho[1,2-e]benzimidazole.

What is the SMILES notation for 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenylnaphtho[1,2-e]benzimidazole?

The canonical SMILES for 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenylnaphtho[1,2-e]benzimidazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5ccc6ccc7c(nc(-c8ccccc8)n7-c7ccccc7)c6c5c4)c3)n2)cc1.

What is the InChIKey of 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenylnaphtho[1,2-e]benzimidazole?

The InChIKey is GZGKDIVAYOGGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N4/c1-5-14-34(15-6-1)43-32-44(35-16-7-2-8-17-35)51-48(50-43)40-21-13-20-38(30-40)39-27-25-33-24-26-36-28-29-45-47(46(36)42(33)31-39)52-49(37-18-9-3-10-19-37)53(45)41-22-11-4-12-23-41/h1-32H.

What are the key properties of 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenylnaphtho[1,2-e]benzimidazole?

10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenylnaphtho[1,2-e]benzimidazole has a molecular weight of 676.82 g/mol, XLogP of 12.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenylnaphtho[1,2-e]benzimidazole is sourced from PubChem (CID 138746198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).