6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]quinoxalino[2,1-b]quinazolin-12-one

C42H24N6O2 — CID 164913505

About 6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]quinoxalino[2,1-b]quinazolin-12-one

6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]quinoxalino[2,1-b]quinazolin-12-one (PubChem CID 164913505) has the molecular formula C42H24N6O2 and a molecular weight of 644.69 g/mol. Its IUPAC name is 6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]quinoxalino[2,1-b]quinazolin-12-one.

Molecular Properties

• Compound Name: 6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]quinoxalino[2,1-b]quinazolin-12-one
• PubChem CID: 164913505
• Molecular Formula: C42H24N6O2
• Molecular Weight: 644.69 g/mol
• Exact Mass: 644.20
• IUPAC Name: 6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]quinoxalino[2,1-b]quinazolin-12-one
• SMILES: O=c1c2ccccc2nc2c(-c3cccc4oc5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5c34)nc3ccccc3n12
• InChI: InChI=1S/C42H24N6O2/c49-42-28-16-7-8-18-31(28)44-41-37(43-32-19-9-10-20-33(32)48(41)42)30-17-11-21-34-36(30)29-23-22-27(24-35(29)50-34)40-46-38(25-12-3-1-4-13-25)45-39(47-40)26-14-5-2-6-15-26/h1-24H
• InChIKey: FNSTWHADFFHCNE-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 99.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.69
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]quinoxalino[2,1-b]quinazolin-12-one?

The IUPAC name of 6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]quinoxalino[2,1-b]quinazolin-12-one (CID 164913505) is 6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]quinoxalino[2,1-b]quinazolin-12-one.

What is the SMILES notation for 6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]quinoxalino[2,1-b]quinazolin-12-one?

The canonical SMILES for 6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]quinoxalino[2,1-b]quinazolin-12-one is O=c1c2ccccc2nc2c(-c3cccc4oc5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5c34)nc3ccccc3n12.

What is the InChIKey of 6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]quinoxalino[2,1-b]quinazolin-12-one?

The InChIKey is FNSTWHADFFHCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6O2/c49-42-28-16-7-8-18-31(28)44-41-37(43-32-19-9-10-20-33(32)48(41)42)30-17-11-21-34-36(30)29-23-22-27(24-35(29)50-34)40-46-38(25-12-3-1-4-13-25)45-39(47-40)26-14-5-2-6-15-26/h1-24H.

What are the key properties of 6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]quinoxalino[2,1-b]quinazolin-12-one?

6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]quinoxalino[2,1-b]quinazolin-12-one has a molecular weight of 644.69 g/mol, XLogP of 9.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]quinoxalino[2,1-b]quinazolin-12-one is sourced from PubChem (CID 164913505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).