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

C54H35N5 — CID 139498575

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

1,2-diphenyl-4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]imidazo[4,5-i]phenanthridine (PubChem CID 139498575) has the molecular formula C54H35N5 and a molecular weight of 753.91 g/mol. Its IUPAC name is 1,2-diphenyl-4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]imidazo[4,5-i]phenanthridine.

Molecular Properties

• Compound Name: 1,2-diphenyl-4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]imidazo[4,5-i]phenanthridine
• PubChem CID: 139498575
• Molecular Formula: C54H35N5
• Molecular Weight: 753.91 g/mol
• Exact Mass: 753.29
• IUPAC Name: 1,2-diphenyl-4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]imidazo[4,5-i]phenanthridine
• SMILES: c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5nc6ccccc6c6ccc7c(nc(-c8ccccc8)n7-c7ccccc7)c56)cc4)n3)c2)cc1
• InChI: InChI=1S/C54H35N5/c1-5-16-36(17-6-1)41-22-15-23-42(34-41)48-35-47(37-18-7-2-8-19-37)56-53(57-48)39-30-28-38(29-31-39)51-50-45(44-26-13-14-27-46(44)55-51)32-33-49-52(50)58-54(40-20-9-3-10-21-40)59(49)43-24-11-4-12-25-43/h1-35H
• InChIKey: NTHVDAZQEQLYKL-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.91
LogP ≤ 5	13.52
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 1,2-diphenyl-4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]imidazo[4,5-i]phenanthridine?

The IUPAC name of 1,2-diphenyl-4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]imidazo[4,5-i]phenanthridine (CID 139498575) is 1,2-diphenyl-4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]imidazo[4,5-i]phenanthridine.

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

The canonical SMILES for 1,2-diphenyl-4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]imidazo[4,5-i]phenanthridine is c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5nc6ccccc6c6ccc7c(nc(-c8ccccc8)n7-c7ccccc7)c56)cc4)n3)c2)cc1.

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

The InChIKey is NTHVDAZQEQLYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N5/c1-5-16-36(17-6-1)41-22-15-23-42(34-41)48-35-47(37-18-7-2-8-19-37)56-53(57-48)39-30-28-38(29-31-39)51-50-45(44-26-13-14-27-46(44)55-51)32-33-49-52(50)58-54(40-20-9-3-10-21-40)59(49)43-24-11-4-12-25-43/h1-35H.

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

1,2-diphenyl-4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]imidazo[4,5-i]phenanthridine has a molecular weight of 753.91 g/mol, XLogP of 13.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-diphenyl-4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]imidazo[4,5-i]phenanthridine is sourced from PubChem (CID 139498575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).