9-(4-chrysen-6-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine

C42H24N4O — CID 166801929

About 9-(4-chrysen-6-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine

9-(4-chrysen-6-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine (PubChem CID 166801929) has the molecular formula C42H24N4O and a molecular weight of 600.68 g/mol. Its IUPAC name is 9-(4-chrysen-6-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

• Compound Name: 9-(4-chrysen-6-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
• PubChem CID: 166801929
• Molecular Formula: C42H24N4O
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.20
• IUPAC Name: 9-(4-chrysen-6-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
• SMILES: c1ccc2cc(-c3nc(-c4cc5c6ccccc6ccc5c5ccccc45)nc(-c4cccc5oc6cccnc6c45)n3)ccc2c1
• InChI: InChI=1S/C42H24N4O/c1-2-11-27-23-28(19-18-25(27)9-1)40-44-41(33-15-7-16-36-38(33)39-37(47-36)17-8-22-43-39)46-42(45-40)35-24-34-29-12-4-3-10-26(29)20-21-32(34)30-13-5-6-14-31(30)35/h1-24H
• InChIKey: LQIILROGNLQSEW-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 9-(4-chrysen-6-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine?

The IUPAC name of 9-(4-chrysen-6-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine (CID 166801929) is 9-(4-chrysen-6-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine.

What is the SMILES notation for 9-(4-chrysen-6-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine?

The canonical SMILES for 9-(4-chrysen-6-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine is c1ccc2cc(-c3nc(-c4cc5c6ccccc6ccc5c5ccccc45)nc(-c4cccc5oc6cccnc6c45)n3)ccc2c1.

What is the InChIKey of 9-(4-chrysen-6-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine?

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

What are the key properties of 9-(4-chrysen-6-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine?

9-(4-chrysen-6-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-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 9-(4-chrysen-6-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 166801929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).