4-(4-chrysen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine

C42H24N4O — CID 168785220

About 4-(4-chrysen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine

4-(4-chrysen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 168785220) has the molecular formula C42H24N4O and a molecular weight of 600.68 g/mol. Its IUPAC name is 4-(4-chrysen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 4-(4-chrysen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 168785220
• Molecular Formula: C42H24N4O
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.20
• IUPAC Name: 4-(4-chrysen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
• SMILES: c1ccc2cc(-c3nc(-c4ccc5ccc6c7ccccc7ccc6c5c4)nc(-c4ccnc5oc6ccccc6c45)n3)ccc2c1
• InChI: InChI=1S/C42H24N4O/c1-2-9-28-23-29(15-13-25(28)7-1)39-44-40(46-41(45-39)35-21-22-43-42-38(35)34-11-5-6-12-37(34)47-42)30-16-14-27-18-19-32-31-10-4-3-8-26(31)17-20-33(32)36(27)24-30/h1-24H
• InChIKey: IFUMNSJZUNRGIL-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	10.78
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 4-(4-chrysen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 4-(4-chrysen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 168785220) is 4-(4-chrysen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 4-(4-chrysen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 4-(4-chrysen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine is c1ccc2cc(-c3nc(-c4ccc5ccc6c7ccccc7ccc6c5c4)nc(-c4ccnc5oc6ccccc6c45)n3)ccc2c1.

What is the InChIKey of 4-(4-chrysen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is IFUMNSJZUNRGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4O/c1-2-9-28-23-29(15-13-25(28)7-1)39-44-40(46-41(45-39)35-21-22-43-42-38(35)34-11-5-6-12-37(34)47-42)30-16-14-27-18-19-32-31-10-4-3-8-26(31)17-20-33(32)36(27)24-30/h1-24H.

What are the key properties of 4-(4-chrysen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?

4-(4-chrysen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 600.68 g/mol, XLogP of 10.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chrysen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 168785220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).