4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine

C52H35N5 — CID 147184312

About 4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine

4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine (PubChem CID 147184312) has the molecular formula C52H35N5 and a molecular weight of 729.89 g/mol. Its IUPAC name is 4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine.

Molecular Properties

• Compound Name: 4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine
• PubChem CID: 147184312
• Molecular Formula: C52H35N5
• Molecular Weight: 729.89 g/mol
• Exact Mass: 729.29
• IUPAC Name: 4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine
• SMILES: CCc1nc2c3c(-c4cccc(-c5cc(-c6ccc7ccccc7c6)nc(-c6ccc7ccccc7c6)n5)c4)nc4ccccc4c3ccc2n1-c1ccccc1
• InChI: InChI=1S/C52H35N5/c1-2-48-56-51-47(57(48)41-19-4-3-5-20-41)28-27-43-42-21-10-11-22-44(42)53-50(49(43)51)39-18-12-17-37(31-39)45-32-46(38-25-23-33-13-6-8-15-35(33)29-38)55-52(54-45)40-26-24-34-14-7-9-16-36(34)30-40/h3-32H,2H2,1H3
• InChIKey: CAEKDVMUYQMPIS-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 4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine?

The IUPAC name of 4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine (CID 147184312) is 4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine.

What is the SMILES notation for 4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine?

The canonical SMILES for 4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine is CCc1nc2c3c(-c4cccc(-c5cc(-c6ccc7ccccc7c6)nc(-c6ccc7ccccc7c6)n5)c4)nc4ccccc4c3ccc2n1-c1ccccc1.

What is the InChIKey of 4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine?

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

What are the key properties of 4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine?

4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-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 4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine is sourced from PubChem (CID 147184312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).