9-(4-naphthalen-2-yl-2-phenanthren-3-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[3,2-c]pyridine

C38H26N4O — CID 166801866

About 9-(4-naphthalen-2-yl-2-phenanthren-3-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[3,2-c]pyridine

9-(4-naphthalen-2-yl-2-phenanthren-3-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[3,2-c]pyridine (PubChem CID 166801866) has the molecular formula C38H26N4O and a molecular weight of 554.65 g/mol. Its IUPAC name is 9-(4-naphthalen-2-yl-2-phenanthren-3-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

• Compound Name: 9-(4-naphthalen-2-yl-2-phenanthren-3-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[3,2-c]pyridine
• PubChem CID: 166801866
• Molecular Formula: C38H26N4O
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.21
• IUPAC Name: 9-(4-naphthalen-2-yl-2-phenanthren-3-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[3,2-c]pyridine
• SMILES: c1ccc2cc(C3N=C(c4cccc5oc6ccncc6c45)NC(c4ccc5ccc6ccccc6c5c4)N3)ccc2c1
• InChI: InChI=1S/C38H26N4O/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)31(25)21-28)42-38(41-36)30-10-5-11-34-35(30)32-22-39-19-18-33(32)43-34/h1-22,36-37,40H,(H,41,42)
• InChIKey: DPXPGBDOPVCIQD-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 62.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	2
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-naphthalen-2-yl-2-phenanthren-3-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[3,2-c]pyridine?

The IUPAC name of 9-(4-naphthalen-2-yl-2-phenanthren-3-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[3,2-c]pyridine (CID 166801866) is 9-(4-naphthalen-2-yl-2-phenanthren-3-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[3,2-c]pyridine.

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

The canonical SMILES for 9-(4-naphthalen-2-yl-2-phenanthren-3-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[3,2-c]pyridine is c1ccc2cc(C3N=C(c4cccc5oc6ccncc6c45)NC(c4ccc5ccc6ccccc6c5c4)N3)ccc2c1.

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

The InChIKey is DPXPGBDOPVCIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N4O/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)31(25)21-28)42-38(41-36)30-10-5-11-34-35(30)32-22-39-19-18-33(32)43-34/h1-22,36-37,40H,(H,41,42).

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

9-(4-naphthalen-2-yl-2-phenanthren-3-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[3,2-c]pyridine has a molecular weight of 554.65 g/mol, XLogP of 8.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-naphthalen-2-yl-2-phenanthren-3-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 166801866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).