4-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine

C50H31N5 — CID 139498569

About 4-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine

4-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine (PubChem CID 139498569) has the molecular formula C50H31N5 and a molecular weight of 701.83 g/mol. Its IUPAC name is 4-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine.

Molecular Properties

• Compound Name: 4-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine
• PubChem CID: 139498569
• Molecular Formula: C50H31N5
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.26
• IUPAC Name: 4-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine
• SMILES: c1ccc(-c2nc3c4c(-c5ccc(-c6nc(-c7cccc8ccccc78)c7ccccc7n6)cc5)nc5ccccc5c4ccc3n2-c2ccccc2)cc1
• InChI: InChI=1S/C50H31N5/c1-3-15-35(16-4-1)50-54-48-44(55(50)36-18-5-2-6-19-36)31-30-39-38-21-9-11-24-42(38)51-46(45(39)48)33-26-28-34(29-27-33)49-52-43-25-12-10-22-41(43)47(53-49)40-23-13-17-32-14-7-8-20-37(32)40/h1-31H
• InChIKey: QPPIAFDMIUTELF-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.83
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine?

The IUPAC name of 4-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine (CID 139498569) is 4-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine.

What is the SMILES notation for 4-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine?

The canonical SMILES for 4-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine is c1ccc(-c2nc3c4c(-c5ccc(-c6nc(-c7cccc8ccccc78)c7ccccc7n6)cc5)nc5ccccc5c4ccc3n2-c2ccccc2)cc1.

What is the InChIKey of 4-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine?

The InChIKey is QPPIAFDMIUTELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N5/c1-3-15-35(16-4-1)50-54-48-44(55(50)36-18-5-2-6-19-36)31-30-39-38-21-9-11-24-42(38)51-46(45(39)48)33-26-28-34(29-27-33)49-52-43-25-12-10-22-41(43)47(53-49)40-23-13-17-32-14-7-8-20-37(32)40/h1-31H.

What are the key properties of 4-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine?

4-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine has a molecular weight of 701.83 g/mol, XLogP of 12.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine is sourced from PubChem (CID 139498569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).