N-[4-(1,3-diphenylpyrrolo[1,2-f]phenanthridin-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

C58H40N2 — CID 134394256

About N-[4-(1,3-diphenylpyrrolo[1,2-f]phenanthridin-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

N-[4-(1,3-diphenylpyrrolo[1,2-f]phenanthridin-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 134394256) has the molecular formula C58H40N2 and a molecular weight of 764.97 g/mol. Its IUPAC name is N-[4-(1,3-diphenylpyrrolo[1,2-f]phenanthridin-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-(1,3-diphenylpyrrolo[1,2-f]phenanthridin-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
• PubChem CID: 134394256
• Molecular Formula: C58H40N2
• Molecular Weight: 764.97 g/mol
• Exact Mass: 764.32
• IUPAC Name: N-[4-(1,3-diphenylpyrrolo[1,2-f]phenanthridin-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4c(-c5ccccc5)c5c6ccccc6c6ccccc6n5c4-c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C58H40N2/c1-5-17-41(18-6-1)43-29-35-48(36-30-43)59(49-37-31-44(32-38-49)42-19-7-2-8-20-42)50-39-33-46(34-40-50)55-56(45-21-9-3-10-22-45)58-53-27-14-13-25-51(53)52-26-15-16-28-54(52)60(58)57(55)47-23-11-4-12-24-47/h1-40H
• InChIKey: ROQULVKRGSXKGQ-UHFFFAOYSA-N
• XLogP: 16.05
• TPSA: 7.65 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.97
LogP ≤ 5	16.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-diphenylpyrrolo[1,2-f]phenanthridin-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The IUPAC name of N-[4-(1,3-diphenylpyrrolo[1,2-f]phenanthridin-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (CID 134394256) is N-[4-(1,3-diphenylpyrrolo[1,2-f]phenanthridin-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

What is the SMILES notation for N-[4-(1,3-diphenylpyrrolo[1,2-f]phenanthridin-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The canonical SMILES for N-[4-(1,3-diphenylpyrrolo[1,2-f]phenanthridin-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4c(-c5ccccc5)c5c6ccccc6c6ccccc6n5c4-c4ccccc4)cc3)cc2)cc1.

What is the InChIKey of N-[4-(1,3-diphenylpyrrolo[1,2-f]phenanthridin-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The InChIKey is ROQULVKRGSXKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N2/c1-5-17-41(18-6-1)43-29-35-48(36-30-43)59(49-37-31-44(32-38-49)42-19-7-2-8-20-42)50-39-33-46(34-40-50)55-56(45-21-9-3-10-22-45)58-53-27-14-13-25-51(53)52-26-15-16-28-54(52)60(58)57(55)47-23-11-4-12-24-47/h1-40H.

What are the key properties of N-[4-(1,3-diphenylpyrrolo[1,2-f]phenanthridin-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

N-[4-(1,3-diphenylpyrrolo[1,2-f]phenanthridin-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 764.97 g/mol, XLogP of 16.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-diphenylpyrrolo[1,2-f]phenanthridin-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 134394256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).