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

C56H34N4 — CID 149449540

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

6-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-1-ylbenzo[k]phenanthridine (PubChem CID 149449540) has the molecular formula C56H34N4 and a molecular weight of 762.92 g/mol. Its IUPAC name is 6-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-1-ylbenzo[k]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-1-ylbenzo[k]phenanthridine
• PubChem CID: 149449540
• Molecular Formula: C56H34N4
• Molecular Weight: 762.92 g/mol
• Exact Mass: 762.28
• IUPAC Name: 6-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-1-ylbenzo[k]phenanthridine
• SMILES: c1ccc2cc(-c3nc(-c4ccc(-c5nc6c(-c7cccc8ccccc78)cccc6c6c5ccc5ccccc56)cc4)nc(-c4ccc5ccccc5c4)n3)ccc2c1
• InChI: InChI=1S/C56H34N4/c1-3-15-41-33-43(29-23-35(41)11-1)55-58-54(59-56(60-55)44-30-24-36-12-2-4-16-42(36)34-44)40-27-25-39(26-28-40)52-50-32-31-38-14-6-8-19-46(38)51(50)49-22-10-21-48(53(49)57-52)47-20-9-17-37-13-5-7-18-45(37)47/h1-34H
• InChIKey: YXIVXLWGAUOWFN-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.92
LogP ≤ 5	14.52
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 6-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-1-ylbenzo[k]phenanthridine?

The IUPAC name of 6-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-1-ylbenzo[k]phenanthridine (CID 149449540) is 6-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-1-ylbenzo[k]phenanthridine.

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

The canonical SMILES for 6-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-1-ylbenzo[k]phenanthridine is c1ccc2cc(-c3nc(-c4ccc(-c5nc6c(-c7cccc8ccccc78)cccc6c6c5ccc5ccccc56)cc4)nc(-c4ccc5ccccc5c4)n3)ccc2c1.

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

The InChIKey is YXIVXLWGAUOWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4/c1-3-15-41-33-43(29-23-35(41)11-1)55-58-54(59-56(60-55)44-30-24-36-12-2-4-16-42(36)34-44)40-27-25-39(26-28-40)52-50-32-31-38-14-6-8-19-46(38)51(50)49-22-10-21-48(53(49)57-52)47-20-9-17-37-13-5-7-18-45(37)47/h1-34H.

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

6-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-1-ylbenzo[k]phenanthridine has a molecular weight of 762.92 g/mol, XLogP of 14.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-1-ylbenzo[k]phenanthridine is sourced from PubChem (CID 149449540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).