6-naphthalen-2-yl-8-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine

C53H33N3 — CID 122665748

About 6-naphthalen-2-yl-8-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine

6-naphthalen-2-yl-8-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine (PubChem CID 122665748) has the molecular formula C53H33N3 and a molecular weight of 711.87 g/mol. Its IUPAC name is 6-naphthalen-2-yl-8-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine.

Molecular Properties

• Compound Name: 6-naphthalen-2-yl-8-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
• PubChem CID: 122665748
• Molecular Formula: C53H33N3
• Molecular Weight: 711.87 g/mol
• Exact Mass: 711.27
• IUPAC Name: 6-naphthalen-2-yl-8-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cccc(-c5cc6c(-c7ccc8ccccc8c7)nc7ccccc7c6c6ccccc56)c4)c3)nc3ccccc23)cc1
• InChI: InChI=1S/C53H33N3/c1-2-15-35(16-3-1)51-45-25-9-11-27-49(45)55-53(56-51)41-21-13-19-38(32-41)37-18-12-20-39(30-37)46-33-47-50(43-23-7-6-22-42(43)46)44-24-8-10-26-48(44)54-52(47)40-29-28-34-14-4-5-17-36(34)31-40/h1-33H
• InChIKey: YFIJSZFBXYJWBD-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.87
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-naphthalen-2-yl-8-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine?

The IUPAC name of 6-naphthalen-2-yl-8-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine (CID 122665748) is 6-naphthalen-2-yl-8-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine.

What is the SMILES notation for 6-naphthalen-2-yl-8-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine?

The canonical SMILES for 6-naphthalen-2-yl-8-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5cc6c(-c7ccc8ccccc8c7)nc7ccccc7c6c6ccccc56)c4)c3)nc3ccccc23)cc1.

What is the InChIKey of 6-naphthalen-2-yl-8-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine?

The InChIKey is YFIJSZFBXYJWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3/c1-2-15-35(16-3-1)51-45-25-9-11-27-49(45)55-53(56-51)41-21-13-19-38(32-41)37-18-12-20-39(30-37)46-33-47-50(43-23-7-6-22-42(43)46)44-24-8-10-26-48(44)54-52(47)40-29-28-34-14-4-5-17-36(34)31-40/h1-33H.

What are the key properties of 6-naphthalen-2-yl-8-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine?

6-naphthalen-2-yl-8-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine has a molecular weight of 711.87 g/mol, XLogP of 13.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-naphthalen-2-yl-8-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122665748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).