1,3-dimethyl-5-[3-(4-phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one

C38H27N5O — CID 172507615

About 1,3-dimethyl-5-[3-(4-phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one

1,3-dimethyl-5-[3-(4-phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one (PubChem CID 172507615) has the molecular formula C38H27N5O and a molecular weight of 569.67 g/mol. Its IUPAC name is 1,3-dimethyl-5-[3-(4-phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 1,3-dimethyl-5-[3-(4-phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one
• PubChem CID: 172507615
• Molecular Formula: C38H27N5O
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.22
• IUPAC Name: 1,3-dimethyl-5-[3-(4-phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one
• SMILES: Cn1c(=O)n(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6ccc7ccccc7c56)n4)c3)ccc21
• InChI: InChI=1S/C38H27N5O/c1-42-32-21-20-28(23-33(32)43(2)38(42)44)27-14-8-15-29(22-27)36-39-35(26-11-4-3-5-12-26)40-37(41-36)31-17-9-13-25-19-18-24-10-6-7-16-30(24)34(25)31/h3-23H,1-2H3
• InChIKey: XXFQDTAFUOZSQL-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 65.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[3-(4-phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one?

The IUPAC name of 1,3-dimethyl-5-[3-(4-phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one (CID 172507615) is 1,3-dimethyl-5-[3-(4-phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one.

What is the SMILES notation for 1,3-dimethyl-5-[3-(4-phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one?

The canonical SMILES for 1,3-dimethyl-5-[3-(4-phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6ccc7ccccc7c56)n4)c3)ccc21.

What is the InChIKey of 1,3-dimethyl-5-[3-(4-phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one?

The InChIKey is XXFQDTAFUOZSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N5O/c1-42-32-21-20-28(23-33(32)43(2)38(42)44)27-14-8-15-29(22-27)36-39-35(26-11-4-3-5-12-26)40-37(41-36)31-17-9-13-25-19-18-24-10-6-7-16-30(24)34(25)31/h3-23H,1-2H3.

What are the key properties of 1,3-dimethyl-5-[3-(4-phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one?

1,3-dimethyl-5-[3-(4-phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one has a molecular weight of 569.67 g/mol, XLogP of 8.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-5-[3-(4-phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one is sourced from PubChem (CID 172507615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).