2-ethyl-1-phenyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]imidazo[4,5-i]phenanthridine

C56H39N5 — CID 147980040

About 2-ethyl-1-phenyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]imidazo[4,5-i]phenanthridine

2-ethyl-1-phenyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]imidazo[4,5-i]phenanthridine (PubChem CID 147980040) has the molecular formula C56H39N5 and a molecular weight of 781.96 g/mol. Its IUPAC name is 2-ethyl-1-phenyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]imidazo[4,5-i]phenanthridine.

Molecular Properties

• Compound Name: 2-ethyl-1-phenyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]imidazo[4,5-i]phenanthridine
• PubChem CID: 147980040
• Molecular Formula: C56H39N5
• Molecular Weight: 781.96 g/mol
• Exact Mass: 781.32
• IUPAC Name: 2-ethyl-1-phenyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]imidazo[4,5-i]phenanthridine
• SMILES: CCc1nc2c3c(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7cccc(-c8ccccc8)c7)n6)cc5)cc4)nc4ccccc4c3ccc2n1-c1ccccc1
• InChI: InChI=1S/C56H39N5/c1-2-52-60-55-51(61(52)45-21-10-5-11-22-45)34-33-47-46-23-12-13-24-48(46)57-54(53(47)55)41-29-25-38(26-30-41)39-27-31-42(32-28-39)56-58-49(40-17-8-4-9-18-40)36-50(59-56)44-20-14-19-43(35-44)37-15-6-3-7-16-37/h3-36H,2H2,1H3
• InChIKey: ITARASMVGWGPCT-UHFFFAOYSA-N
• XLogP: 14.08
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.96
LogP ≤ 5	14.08
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-1-phenyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]imidazo[4,5-i]phenanthridine?

The IUPAC name of 2-ethyl-1-phenyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]imidazo[4,5-i]phenanthridine (CID 147980040) is 2-ethyl-1-phenyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]imidazo[4,5-i]phenanthridine.

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

The canonical SMILES for 2-ethyl-1-phenyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]imidazo[4,5-i]phenanthridine is CCc1nc2c3c(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7cccc(-c8ccccc8)c7)n6)cc5)cc4)nc4ccccc4c3ccc2n1-c1ccccc1.

What is the InChIKey of 2-ethyl-1-phenyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]imidazo[4,5-i]phenanthridine?

The InChIKey is ITARASMVGWGPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N5/c1-2-52-60-55-51(61(52)45-21-10-5-11-22-45)34-33-47-46-23-12-13-24-48(46)57-54(53(47)55)41-29-25-38(26-30-41)39-27-31-42(32-28-39)56-58-49(40-17-8-4-9-18-40)36-50(59-56)44-20-14-19-43(35-44)37-15-6-3-7-16-37/h3-36H,2H2,1H3.

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

2-ethyl-1-phenyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]imidazo[4,5-i]phenanthridine has a molecular weight of 781.96 g/mol, XLogP of 14.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-phenyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]imidazo[4,5-i]phenanthridine is sourced from PubChem (CID 147980040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).