4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylbenzo[k]phenanthridine

C50H32N4 — CID 148540354

About 4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylbenzo[k]phenanthridine

4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylbenzo[k]phenanthridine (PubChem CID 148540354) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylbenzo[k]phenanthridine.

Molecular Properties

• Compound Name: 4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylbenzo[k]phenanthridine
• PubChem CID: 148540354
• Molecular Formula: C50H32N4
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.26
• IUPAC Name: 4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylbenzo[k]phenanthridine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5cccc6c5nc(-c5ccccc5)c5ccc7ccccc7c56)c4)cc3)n2)cc1
• InChI: InChI=1S/C50H32N4/c1-4-15-35(16-5-1)46-44-31-30-34-14-10-11-23-41(34)45(44)43-25-13-24-42(47(43)51-46)40-22-12-21-39(32-40)33-26-28-38(29-27-33)50-53-48(36-17-6-2-7-18-36)52-49(54-50)37-19-8-3-9-20-37/h1-32H
• InChIKey: MSASHIHDCJAOQI-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylbenzo[k]phenanthridine?

The IUPAC name of 4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylbenzo[k]phenanthridine (CID 148540354) is 4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylbenzo[k]phenanthridine.

What is the SMILES notation for 4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylbenzo[k]phenanthridine?

The canonical SMILES for 4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylbenzo[k]phenanthridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5cccc6c5nc(-c5ccccc5)c5ccc7ccccc7c56)c4)cc3)n2)cc1.

What is the InChIKey of 4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylbenzo[k]phenanthridine?

The InChIKey is MSASHIHDCJAOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4/c1-4-15-35(16-5-1)46-44-31-30-34-14-10-11-23-41(34)45(44)43-25-13-24-42(47(43)51-46)40-22-12-21-39(32-40)33-26-28-38(29-27-33)50-53-48(36-17-6-2-7-18-36)52-49(54-50)37-19-8-3-9-20-37/h1-32H.

What are the key properties of 4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylbenzo[k]phenanthridine?

4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylbenzo[k]phenanthridine has a molecular weight of 688.83 g/mol, XLogP of 12.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylbenzo[k]phenanthridine is sourced from PubChem (CID 148540354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).