2-ethyl-4-[4-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine

C52H35N5 — CID 154611795

About 2-ethyl-4-[4-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine

2-ethyl-4-[4-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine (PubChem CID 154611795) has the molecular formula C52H35N5 and a molecular weight of 729.89 g/mol. Its IUPAC name is 2-ethyl-4-[4-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine.

Molecular Properties

• Compound Name: 2-ethyl-4-[4-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine
• PubChem CID: 154611795
• Molecular Formula: C52H35N5
• Molecular Weight: 729.89 g/mol
• Exact Mass: 729.29
• IUPAC Name: 2-ethyl-4-[4-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine
• SMILES: CCc1nc2c3c(-c4ccc(-c5cccc(-c6nc(-c7cccc8ccccc78)c7ccccc7n6)c5)cc4)nc4ccccc4c3ccc2n1-c1ccccc1
• InChI: InChI=1S/C52H35N5/c1-2-47-55-51-46(57(47)38-18-4-3-5-19-38)31-30-41-40-21-8-10-24-44(40)53-49(48(41)51)35-28-26-33(27-29-35)36-16-12-17-37(32-36)52-54-45-25-11-9-22-43(45)50(56-52)42-23-13-15-34-14-6-7-20-39(34)42/h3-32H,2H2,1H3
• InChIKey: JPWWXCOXHBQYCG-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.89
LogP ≤ 5	13.05
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 2-ethyl-4-[4-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine?

The IUPAC name of 2-ethyl-4-[4-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine (CID 154611795) is 2-ethyl-4-[4-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine.

What is the SMILES notation for 2-ethyl-4-[4-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine?

The canonical SMILES for 2-ethyl-4-[4-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine is CCc1nc2c3c(-c4ccc(-c5cccc(-c6nc(-c7cccc8ccccc78)c7ccccc7n6)c5)cc4)nc4ccccc4c3ccc2n1-c1ccccc1.

What is the InChIKey of 2-ethyl-4-[4-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine?

The InChIKey is JPWWXCOXHBQYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N5/c1-2-47-55-51-46(57(47)38-18-4-3-5-19-38)31-30-41-40-21-8-10-24-44(40)53-49(48(41)51)35-28-26-33(27-29-35)36-16-12-17-37(32-36)52-54-45-25-11-9-22-43(45)50(56-52)42-23-13-15-34-14-6-7-20-39(34)42/h3-32H,2H2,1H3.

What are the key properties of 2-ethyl-4-[4-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine?

2-ethyl-4-[4-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine has a molecular weight of 729.89 g/mol, XLogP of 13.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-4-[4-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine is sourced from PubChem (CID 154611795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).