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

C38H24N4O — CID 158958108

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

4-(6-benzo[c]phenanthren-2-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine (PubChem CID 158958108) has the molecular formula C38H24N4O and a molecular weight of 552.64 g/mol. Its IUPAC name is 4-(6-benzo[c]phenanthren-2-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

• Compound Name: 4-(6-benzo[c]phenanthren-2-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine
• PubChem CID: 158958108
• Molecular Formula: C38H24N4O
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.20
• IUPAC Name: 4-(6-benzo[c]phenanthren-2-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine
• SMILES: c1ccc(C2N=C(c3ccc4ccc5ccc6ccccc6c5c4c3)NC(c3cncc4oc5ccccc5c34)=N2)cc1
• InChI: InChI=1S/C38H24N4O/c1-2-9-26(10-3-1)36-40-37(42-38(41-36)31-21-39-22-33-35(31)29-12-6-7-13-32(29)43-33)27-19-16-24-15-18-25-17-14-23-8-4-5-11-28(23)34(25)30(24)20-27/h1-22,36H,(H,40,41,42)
• InChIKey: JMGQJNUHKVPHRY-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 62.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	1
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-(6-benzo[c]phenanthren-2-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine?

The IUPAC name of 4-(6-benzo[c]phenanthren-2-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine (CID 158958108) is 4-(6-benzo[c]phenanthren-2-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine.

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

The canonical SMILES for 4-(6-benzo[c]phenanthren-2-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine is c1ccc(C2N=C(c3ccc4ccc5ccc6ccccc6c5c4c3)NC(c3cncc4oc5ccccc5c34)=N2)cc1.

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

The InChIKey is JMGQJNUHKVPHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N4O/c1-2-9-26(10-3-1)36-40-37(42-38(41-36)31-21-39-22-33-35(31)29-12-6-7-13-32(29)43-33)27-19-16-24-15-18-25-17-14-23-8-4-5-11-28(23)34(25)30(24)20-27/h1-22,36H,(H,40,41,42).

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

4-(6-benzo[c]phenanthren-2-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine has a molecular weight of 552.64 g/mol, XLogP of 8.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-benzo[c]phenanthren-2-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 158958108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).