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

C62H38N4 — CID 122665427

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

8-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine (PubChem CID 122665427) has the molecular formula C62H38N4 and a molecular weight of 839.01 g/mol. Its IUPAC name is 8-[4-[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-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
• PubChem CID: 122665427
• Molecular Formula: C62H38N4
• Molecular Weight: 839.01 g/mol
• Exact Mass: 838.31
• IUPAC Name: 8-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
• SMILES: c1ccc2cc(-c3nc4ccccc4c4c3cc(-c3ccc(-c5ccc(-c6nc(-c7cccc8ccccc78)nc(-c7cccc8ccccc78)n6)cc5)cc3)c3ccccc34)ccc2c1
• InChI: InChI=1S/C62H38N4/c1-2-16-46-37-47(36-31-39(46)13-1)59-56-38-55(50-21-7-8-22-51(50)58(56)54-23-9-10-26-57(54)63-59)44-32-27-40(28-33-44)41-29-34-45(35-30-41)60-64-61(52-24-11-17-42-14-3-5-19-48(42)52)66-62(65-60)53-25-12-18-43-15-4-6-20-49(43)53/h1-38H
• InChIKey: FGMHSLVBMLGEBS-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-[4-[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-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine (CID 122665427) is 8-[4-[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-[4-[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-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine is c1ccc2cc(-c3nc4ccccc4c4c3cc(-c3ccc(-c5ccc(-c6nc(-c7cccc8ccccc78)nc(-c7cccc8ccccc78)n6)cc5)cc3)c3ccccc34)ccc2c1.

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

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

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

8-[4-[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-[4-[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 122665427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).