6-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]isoquinoline

C38H22N4O — CID 166502386

About 6-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]isoquinoline

6-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]isoquinoline (PubChem CID 166502386) has the molecular formula C38H22N4O and a molecular weight of 550.62 g/mol. Its IUPAC name is 6-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]isoquinoline.

Molecular Properties

• Compound Name: 6-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]isoquinoline
• PubChem CID: 166502386
• Molecular Formula: C38H22N4O
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.18
• IUPAC Name: 6-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]isoquinoline
• SMILES: c1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cccc4oc5cc6cnccc6cc5c34)n2)cc1
• InChI: InChI=1S/C38H22N4O/c1-2-9-23(10-3-1)36-40-37(30-15-8-16-33-35(30)32-19-24-17-18-39-22-26(24)21-34(32)43-33)42-38(41-36)31-20-25-11-4-5-12-27(25)28-13-6-7-14-29(28)31/h1-22H
• InChIKey: NJIVIMXHOLQFIW-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	9.63
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 6-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]isoquinoline?

The IUPAC name of 6-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]isoquinoline (CID 166502386) is 6-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]isoquinoline.

What is the SMILES notation for 6-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]isoquinoline?

The canonical SMILES for 6-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]isoquinoline is c1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cccc4oc5cc6cnccc6cc5c34)n2)cc1.

What is the InChIKey of 6-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]isoquinoline?

The InChIKey is NJIVIMXHOLQFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4O/c1-2-9-23(10-3-1)36-40-37(30-15-8-16-33-35(30)32-19-24-17-18-39-22-26(24)21-34(32)43-33)42-38(41-36)31-20-25-11-4-5-12-27(25)28-13-6-7-14-29(28)31/h1-22H.

What are the key properties of 6-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]isoquinoline?

6-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]isoquinoline has a molecular weight of 550.62 g/mol, XLogP of 9.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]isoquinoline is sourced from PubChem (CID 166502386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).