N-(4-phenanthren-2-ylphenyl)-3-phenyl-N-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]aniline

C52H35NO — CID 170526121

About N-(4-phenanthren-2-ylphenyl)-3-phenyl-N-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]aniline

N-(4-phenanthren-2-ylphenyl)-3-phenyl-N-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]aniline (PubChem CID 170526121) has the molecular formula C52H35NO and a molecular weight of 689.86 g/mol. Its IUPAC name is N-(4-phenanthren-2-ylphenyl)-3-phenyl-N-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]aniline.

Molecular Properties

• Compound Name: N-(4-phenanthren-2-ylphenyl)-3-phenyl-N-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]aniline
• PubChem CID: 170526121
• Molecular Formula: C52H35NO
• Molecular Weight: 689.86 g/mol
• Exact Mass: 689.27
• IUPAC Name: N-(4-phenanthren-2-ylphenyl)-3-phenyl-N-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]aniline
• SMILES: c1ccc(-c2cccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3cccc(-c4oc5ccccc5c4-c4ccccc4)c3)c2)cc1
• InChI: InChI=1S/C52H35NO/c1-3-13-36(14-4-1)40-18-11-20-45(34-40)53(44-30-27-37(28-31-44)41-29-32-48-42(33-41)26-25-38-15-7-8-22-47(38)48)46-21-12-19-43(35-46)52-51(39-16-5-2-6-17-39)49-23-9-10-24-50(49)54-52/h1-35H
• InChIKey: GIVVVSSVWTVAJB-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.86
LogP ≤ 5	14.88
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-phenanthren-2-ylphenyl)-3-phenyl-N-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]aniline?

The IUPAC name of N-(4-phenanthren-2-ylphenyl)-3-phenyl-N-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]aniline (CID 170526121) is N-(4-phenanthren-2-ylphenyl)-3-phenyl-N-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]aniline.

What is the SMILES notation for N-(4-phenanthren-2-ylphenyl)-3-phenyl-N-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]aniline?

The canonical SMILES for N-(4-phenanthren-2-ylphenyl)-3-phenyl-N-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]aniline is c1ccc(-c2cccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3cccc(-c4oc5ccccc5c4-c4ccccc4)c3)c2)cc1.

What is the InChIKey of N-(4-phenanthren-2-ylphenyl)-3-phenyl-N-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]aniline?

The InChIKey is GIVVVSSVWTVAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35NO/c1-3-13-36(14-4-1)40-18-11-20-45(34-40)53(44-30-27-37(28-31-44)41-29-32-48-42(33-41)26-25-38-15-7-8-22-47(38)48)46-21-12-19-43(35-46)52-51(39-16-5-2-6-17-39)49-23-9-10-24-50(49)54-52/h1-35H.

What are the key properties of N-(4-phenanthren-2-ylphenyl)-3-phenyl-N-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]aniline?

N-(4-phenanthren-2-ylphenyl)-3-phenyl-N-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]aniline has a molecular weight of 689.86 g/mol, XLogP of 14.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-phenanthren-2-ylphenyl)-3-phenyl-N-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]aniline is sourced from PubChem (CID 170526121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).