1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline

C48H28N4O — CID 159208393

About 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline

1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline (PubChem CID 159208393) has the molecular formula C48H28N4O and a molecular weight of 676.78 g/mol. Its IUPAC name is 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline.

Molecular Properties

• Compound Name: 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline
• PubChem CID: 159208393
• Molecular Formula: C48H28N4O
• Molecular Weight: 676.78 g/mol
• Exact Mass: 676.23
• IUPAC Name: 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4nc(-c5ccc6c7ccccc7c7ccccc7c6c5)c5c6ccccc6oc5c34)n2)cc1
• InChI: InChI=1S/C48H28N4O/c1-3-14-29(15-4-1)46-50-47(30-16-5-2-6-17-30)52-48(51-46)38-23-13-24-40-42(38)45-43(37-22-11-12-25-41(37)53-45)44(49-40)31-26-27-36-34-20-8-7-18-32(34)33-19-9-10-21-35(33)39(36)28-31/h1-28H
• InChIKey: QBPJLQKAMHGROI-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.78
LogP ≤ 5	12.45
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 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline?

The IUPAC name of 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline (CID 159208393) is 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline.

What is the SMILES notation for 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline?

The canonical SMILES for 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4nc(-c5ccc6c7ccccc7c7ccccc7c6c5)c5c6ccccc6oc5c34)n2)cc1.

What is the InChIKey of 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline?

The InChIKey is QBPJLQKAMHGROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4O/c1-3-14-29(15-4-1)46-50-47(30-16-5-2-6-17-30)52-48(51-46)38-23-13-24-40-42(38)45-43(37-22-11-12-25-41(37)53-45)44(49-40)31-26-27-36-34-20-8-7-18-32(34)33-19-9-10-21-35(33)39(36)28-31/h1-28H.

What are the key properties of 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline?

1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline has a molecular weight of 676.78 g/mol, XLogP of 12.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline is sourced from PubChem (CID 159208393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).