4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline

C54H32N4O — CID 157112850

About 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline (PubChem CID 157112850) has the molecular formula C54H32N4O and a molecular weight of 752.88 g/mol. Its IUPAC name is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline.

Molecular Properties

• Compound Name: 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline
• PubChem CID: 157112850
• Molecular Formula: C54H32N4O
• Molecular Weight: 752.88 g/mol
• Exact Mass: 752.26
• IUPAC Name: 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4nc(-c4ccc6c7ccccc7c7ccccc7c6c4)c4c6ccccc6oc54)cc3)n2)cc1
• InChI: InChI=1S/C54H32N4O/c1-3-14-34(15-4-1)52-56-53(35-16-5-2-6-17-35)58-54(57-52)36-28-26-33(27-29-36)38-23-13-24-45-50(38)55-49(48-44-22-11-12-25-47(44)59-51(45)48)37-30-31-43-41-20-8-7-18-39(41)40-19-9-10-21-42(40)46(43)32-37/h1-32H
• InChIKey: WZJWFIHNYZKBJQ-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.88
LogP ≤ 5	14.11
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 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline?

The IUPAC name of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline (CID 157112850) is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline.

What is the SMILES notation for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline?

The canonical SMILES for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4nc(-c4ccc6c7ccccc7c7ccccc7c6c4)c4c6ccccc6oc54)cc3)n2)cc1.

What is the InChIKey of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline?

The InChIKey is WZJWFIHNYZKBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4O/c1-3-14-34(15-4-1)52-56-53(35-16-5-2-6-17-35)58-54(57-52)36-28-26-33(27-29-36)38-23-13-24-45-50(38)55-49(48-44-22-11-12-25-47(44)59-51(45)48)37-30-31-43-41-20-8-7-18-39(41)40-19-9-10-21-42(40)46(43)32-37/h1-32H.

What are the key properties of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline?

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline has a molecular weight of 752.88 g/mol, XLogP of 14.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline is sourced from PubChem (CID 157112850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).