5-[3-(6-chrysen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one

C43H30N4O — CID 172507310

About 5-[3-(6-chrysen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one

5-[3-(6-chrysen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 172507310) has the molecular formula C43H30N4O and a molecular weight of 618.74 g/mol. Its IUPAC name is 5-[3-(6-chrysen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[3-(6-chrysen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
• PubChem CID: 172507310
• Molecular Formula: C43H30N4O
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.24
• IUPAC Name: 5-[3-(6-chrysen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
• SMILES: Cn1c(=O)n(C)c2cc(-c3cccc(-c4cc(-c5ccc6c(ccc7c8ccccc8ccc67)c5)nc(-c5ccccc5)n4)c3)ccc21
• InChI: InChI=1S/C43H30N4O/c1-46-40-22-18-30(25-41(40)47(2)43(46)48)29-12-8-13-32(23-29)38-26-39(45-42(44-38)28-10-4-3-5-11-28)33-17-19-35-31(24-33)16-21-36-34-14-7-6-9-27(34)15-20-37(35)36/h3-26H,1-2H3
• InChIKey: QELTXHKXEHFVTH-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 52.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(6-chrysen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one?

The IUPAC name of 5-[3-(6-chrysen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one (CID 172507310) is 5-[3-(6-chrysen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one.

What is the SMILES notation for 5-[3-(6-chrysen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one?

The canonical SMILES for 5-[3-(6-chrysen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3cccc(-c4cc(-c5ccc6c(ccc7c8ccccc8ccc67)c5)nc(-c5ccccc5)n4)c3)ccc21.

What is the InChIKey of 5-[3-(6-chrysen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one?

The InChIKey is QELTXHKXEHFVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N4O/c1-46-40-22-18-30(25-41(40)47(2)43(46)48)29-12-8-13-32(23-29)38-26-39(45-42(44-38)28-10-4-3-5-11-28)33-17-19-35-31(24-33)16-21-36-34-14-7-6-9-27(34)15-20-37(35)36/h3-26H,1-2H3.

What are the key properties of 5-[3-(6-chrysen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one?

5-[3-(6-chrysen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 618.74 g/mol, XLogP of 9.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(6-chrysen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 172507310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).