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

C42H24N4O — CID 163659374

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

1-(4-chrysen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine (PubChem CID 163659374) has the molecular formula C42H24N4O and a molecular weight of 600.68 g/mol. Its IUPAC name is 1-(4-chrysen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

• Compound Name: 1-(4-chrysen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine
• PubChem CID: 163659374
• Molecular Formula: C42H24N4O
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.20
• IUPAC Name: 1-(4-chrysen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine
• SMILES: c1ccc2cc(-c3nc(-c4cccc5c4ccc4c6ccccc6ccc54)nc(-c4nccc5oc6ccccc6c45)n3)ccc2c1
• InChI: InChI=1S/C42H24N4O/c1-2-10-27-24-28(17-16-25(27)8-1)40-44-41(46-42(45-40)39-38-35-12-5-6-15-36(35)47-37(38)22-23-43-39)34-14-7-13-30-32-19-18-26-9-3-4-11-29(26)31(32)20-21-33(30)34/h1-24H
• InChIKey: ITBIFXWCVWFIDO-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 1-(4-chrysen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine?

The IUPAC name of 1-(4-chrysen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine (CID 163659374) is 1-(4-chrysen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine.

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

The canonical SMILES for 1-(4-chrysen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine is c1ccc2cc(-c3nc(-c4cccc5c4ccc4c6ccccc6ccc54)nc(-c4nccc5oc6ccccc6c45)n3)ccc2c1.

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

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

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

1-(4-chrysen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]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 1-(4-chrysen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 163659374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).