10-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylquinazolino[1,2-c]quinazolin-13-one

C36H22N6O — CID 171448072

About 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylquinazolino[1,2-c]quinazolin-13-one

10-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylquinazolino[1,2-c]quinazolin-13-one (PubChem CID 171448072) has the molecular formula C36H22N6O and a molecular weight of 554.61 g/mol. Its IUPAC name is 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylquinazolino[1,2-c]quinazolin-13-one.

Molecular Properties

• Compound Name: 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylquinazolino[1,2-c]quinazolin-13-one
• PubChem CID: 171448072
• Molecular Formula: C36H22N6O
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.19
• IUPAC Name: 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylquinazolino[1,2-c]quinazolin-13-one
• SMILES: O=c1nc2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3nc(-c3ccccc3)n2c2ccccc12
• InChI: InChI=1S/C36H22N6O/c43-36-27-18-10-11-19-30(27)42-34(25-16-8-3-9-17-25)37-29-21-20-26(22-28(29)35(42)41-36)33-39-31(23-12-4-1-5-13-23)38-32(40-33)24-14-6-2-7-15-24/h1-22H
• InChIKey: NJTFINJYPGGQRL-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 85.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylquinazolino[1,2-c]quinazolin-13-one?

The IUPAC name of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylquinazolino[1,2-c]quinazolin-13-one (CID 171448072) is 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylquinazolino[1,2-c]quinazolin-13-one.

What is the SMILES notation for 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylquinazolino[1,2-c]quinazolin-13-one?

The canonical SMILES for 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylquinazolino[1,2-c]quinazolin-13-one is O=c1nc2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3nc(-c3ccccc3)n2c2ccccc12.

What is the InChIKey of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylquinazolino[1,2-c]quinazolin-13-one?

The InChIKey is NJTFINJYPGGQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N6O/c43-36-27-18-10-11-19-30(27)42-34(25-16-8-3-9-17-25)37-29-21-20-26(22-28(29)35(42)41-36)33-39-31(23-12-4-1-5-13-23)38-32(40-33)24-14-6-2-7-15-24/h1-22H.

What are the key properties of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylquinazolino[1,2-c]quinazolin-13-one?

10-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylquinazolino[1,2-c]quinazolin-13-one has a molecular weight of 554.61 g/mol, XLogP of 7.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylquinazolino[1,2-c]quinazolin-13-one is sourced from PubChem (CID 171448072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).