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

C38H22N4O — CID 168785050

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

5-(4-naphthalen-2-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine (PubChem CID 168785050) has the molecular formula C38H22N4O and a molecular weight of 550.62 g/mol. Its IUPAC name is 5-(4-naphthalen-2-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

• Compound Name: 5-(4-naphthalen-2-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine
• PubChem CID: 168785050
• Molecular Formula: C38H22N4O
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.18
• IUPAC Name: 5-(4-naphthalen-2-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine
• SMILES: c1ccc2cc(-c3nc(-c4ccc5ccc6ccccc6c5c4)nc(-c4cccc5oc6cnccc6c45)n3)ccc2c1
• InChI: InChI=1S/C38H22N4O/c1-2-8-26-20-27(16-12-23(26)6-1)36-40-37(28-17-15-25-14-13-24-7-3-4-9-29(24)32(25)21-28)42-38(41-36)31-10-5-11-33-35(31)30-18-19-39-22-34(30)43-33/h1-22H
• InChIKey: APQXSPOWOJPZCN-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 5-(4-naphthalen-2-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine?

The IUPAC name of 5-(4-naphthalen-2-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine (CID 168785050) is 5-(4-naphthalen-2-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine.

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

The canonical SMILES for 5-(4-naphthalen-2-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine is c1ccc2cc(-c3nc(-c4ccc5ccc6ccccc6c5c4)nc(-c4cccc5oc6cnccc6c45)n3)ccc2c1.

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

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

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

5-(4-naphthalen-2-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine 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 5-(4-naphthalen-2-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 168785050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).