11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-[1]benzofuro[3,2-c]carbazole

C47H28N4O — CID 146541321

About 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-[1]benzofuro[3,2-c]carbazole

11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-[1]benzofuro[3,2-c]carbazole (PubChem CID 146541321) has the molecular formula C47H28N4O and a molecular weight of 664.77 g/mol. Its IUPAC name is 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 146541321
• Molecular Formula: C47H28N4O
• Molecular Weight: 664.77 g/mol
• Exact Mass: 664.23
• IUPAC Name: 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-[1]benzofuro[3,2-c]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3c4ccc4c3c3ccccc3n4-c3cc4ccccc4c4ccccc34)n2)cc1
• InChI: InChI=1S/C47H28N4O/c1-3-14-29(15-4-1)45-48-46(30-16-5-2-6-17-30)50-47(49-45)38-24-13-23-35-36-26-27-40-42(44(36)52-43(35)38)37-22-11-12-25-39(37)51(40)41-28-31-18-7-8-19-32(31)33-20-9-10-21-34(33)41/h1-28H
• InChIKey: UDNOFTJQBHJKHP-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.77
LogP ≤ 5	12.18
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 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-[1]benzofuro[3,2-c]carbazole (CID 146541321) is 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-[1]benzofuro[3,2-c]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3c4ccc4c3c3ccccc3n4-c3cc4ccccc4c4ccccc34)n2)cc1.

What is the InChIKey of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-[1]benzofuro[3,2-c]carbazole?

The InChIKey is UDNOFTJQBHJKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4O/c1-3-14-29(15-4-1)45-48-46(30-16-5-2-6-17-30)50-47(49-45)38-24-13-23-35-36-26-27-40-42(44(36)52-43(35)38)37-22-11-12-25-39(37)51(40)41-28-31-18-7-8-19-32(31)33-20-9-10-21-34(33)41/h1-28H.

What are the key properties of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-[1]benzofuro[3,2-c]carbazole?

11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-[1]benzofuro[3,2-c]carbazole has a molecular weight of 664.77 g/mol, XLogP of 12.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 146541321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).