5-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-7-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine

C40H26N4O — CID 166801570

About 5-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-7-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine

5-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-7-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine (PubChem CID 166801570) has the molecular formula C40H26N4O and a molecular weight of 578.68 g/mol. Its IUPAC name is 5-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-7-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

• Compound Name: 5-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-7-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine
• PubChem CID: 166801570
• Molecular Formula: C40H26N4O
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.21
• IUPAC Name: 5-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-7-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine
• SMILES: c1ccc(C2=NC(c3ccccc3)NC(c3cc(-c4cc5ccccc5c5ccccc45)cc4oc5cnccc5c34)=N2)cc1
• InChI: InChI=1S/C40H26N4O/c1-3-11-25(12-4-1)38-42-39(26-13-5-2-6-14-26)44-40(43-38)34-22-28(23-35-37(34)32-19-20-41-24-36(32)45-35)33-21-27-15-7-8-16-29(27)30-17-9-10-18-31(30)33/h1-24,38H,(H,42,43,44)
• InChIKey: DUCHIUCKPAJBBP-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 62.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	9.45
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 5-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-7-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine?

The IUPAC name of 5-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-7-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine (CID 166801570) is 5-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-7-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine.

What is the SMILES notation for 5-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-7-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine?

The canonical SMILES for 5-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-7-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine is c1ccc(C2=NC(c3ccccc3)NC(c3cc(-c4cc5ccccc5c5ccccc45)cc4oc5cnccc5c34)=N2)cc1.

What is the InChIKey of 5-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-7-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine?

The InChIKey is DUCHIUCKPAJBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4O/c1-3-11-25(12-4-1)38-42-39(26-13-5-2-6-14-26)44-40(43-38)34-22-28(23-35-37(34)32-19-20-41-24-36(32)45-35)33-21-27-15-7-8-16-29(27)30-17-9-10-18-31(30)33/h1-24,38H,(H,42,43,44).

What are the key properties of 5-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-7-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine?

5-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-7-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine has a molecular weight of 578.68 g/mol, XLogP of 9.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-7-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 166801570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).