8-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine

C62H38N4 — CID 122665704

About 8-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine

8-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine (PubChem CID 122665704) has the molecular formula C62H38N4 and a molecular weight of 839.01 g/mol. Its IUPAC name is 8-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine.

Molecular Properties

• Compound Name: 8-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
• PubChem CID: 122665704
• Molecular Formula: C62H38N4
• Molecular Weight: 839.01 g/mol
• Exact Mass: 838.31
• IUPAC Name: 8-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
• SMILES: c1cc(-c2ccc(-c3nc(-c4cccc5ccccc45)nc(-c4cccc5ccccc45)n3)cc2)cc(-c2cc3c(-c4ccc5ccccc5c4)nc4ccccc4c3c3ccccc23)c1
• InChI: InChI=1S/C62H38N4/c1-2-17-44-37-47(35-32-39(44)14-1)59-56-38-55(50-24-7-8-25-51(50)58(56)54-26-9-10-29-57(54)63-59)46-21-11-20-45(36-46)40-30-33-43(34-31-40)60-64-61(52-27-12-18-41-15-3-5-22-48(41)52)66-62(65-60)53-28-13-19-42-16-4-6-23-49(42)53/h1-38H
• InChIKey: BXNMZQXQQAVKKL-UHFFFAOYSA-N
• XLogP: 16.19
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.01
LogP ≤ 5	16.19
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 8-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine?

The IUPAC name of 8-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine (CID 122665704) is 8-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine.

What is the SMILES notation for 8-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine?

The canonical SMILES for 8-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine is c1cc(-c2ccc(-c3nc(-c4cccc5ccccc45)nc(-c4cccc5ccccc45)n3)cc2)cc(-c2cc3c(-c4ccc5ccccc5c4)nc4ccccc4c3c3ccccc23)c1.

What is the InChIKey of 8-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine?

The InChIKey is BXNMZQXQQAVKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N4/c1-2-17-44-37-47(35-32-39(44)14-1)59-56-38-55(50-24-7-8-25-51(50)58(56)54-26-9-10-29-57(54)63-59)46-21-11-20-45(36-46)40-30-33-43(34-31-40)60-64-61(52-27-12-18-41-15-3-5-22-48(41)52)66-62(65-60)53-28-13-19-42-16-4-6-23-49(42)53/h1-38H.

What are the key properties of 8-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine?

8-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine has a molecular weight of 839.01 g/mol, XLogP of 16.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine is sourced from PubChem (CID 122665704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).