N-(3-dibenzofuran-4-ylphenyl)-5-phenanthren-9-yl-2-phenyl-N-(4-phenylphenyl)aniline

C₅₆H₃₇NO — CID 167234646

About N-(3-dibenzofuran-4-ylphenyl)-5-phenanthren-9-yl-2-phenyl-N-(4-phenylphenyl)aniline

N-(3-dibenzofuran-4-ylphenyl)-5-phenanthren-9-yl-2-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 167234646) has the molecular formula C₅₆H₃₇NO and a molecular weight of 739.92 g/mol. Its IUPAC name is N-(3-dibenzofuran-4-ylphenyl)-5-phenanthren-9-yl-2-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-(3-dibenzofuran-4-ylphenyl)-5-phenanthren-9-yl-2-phenyl-N-(4-phenylphenyl)aniline
• PubChem CID: 167234646
• Molecular Formula: C₅₆H₃₇NO
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.29
• IUPAC Name: N-(3-dibenzofuran-4-ylphenyl)-5-phenanthren-9-yl-2-phenyl-N-(4-phenylphenyl)aniline
• SMILES: c1ccc(-c2ccc(N(c3cccc(-c4cccc5c4oc4ccccc45)c3)c3cc(-c4cc5ccccc5c5ccccc45)ccc3-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C56H37NO/c1-3-15-38(16-4-1)39-29-32-44(33-30-39)57(45-21-13-20-41(35-45)48-26-14-27-52-51-25-11-12-28-55(51)58-56(48)52)54-37-43(31-34-47(54)40-17-5-2-6-18-40)53-36-42-19-7-8-22-46(42)49-23-9-10-24-50(49)53/h1-37H
• InChIKey: ZZNNAAZYMFJQIZ-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.92
LogP ≤ 5	16.03
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-(3-dibenzofuran-4-ylphenyl)-5-phenanthren-9-yl-2-phenyl-N-(4-phenylphenyl)aniline?

The IUPAC name of N-(3-dibenzofuran-4-ylphenyl)-5-phenanthren-9-yl-2-phenyl-N-(4-phenylphenyl)aniline (CID 167234646) is N-(3-dibenzofuran-4-ylphenyl)-5-phenanthren-9-yl-2-phenyl-N-(4-phenylphenyl)aniline.

What is the SMILES notation for N-(3-dibenzofuran-4-ylphenyl)-5-phenanthren-9-yl-2-phenyl-N-(4-phenylphenyl)aniline?

The canonical SMILES for N-(3-dibenzofuran-4-ylphenyl)-5-phenanthren-9-yl-2-phenyl-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3cccc(-c4cccc5c4oc4ccccc45)c3)c3cc(-c4cc5ccccc5c5ccccc45)ccc3-c3ccccc3)cc2)cc1.

What is the InChIKey of N-(3-dibenzofuran-4-ylphenyl)-5-phenanthren-9-yl-2-phenyl-N-(4-phenylphenyl)aniline?

The InChIKey is ZZNNAAZYMFJQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37NO/c1-3-15-38(16-4-1)39-29-32-44(33-30-39)57(45-21-13-20-41(35-45)48-26-14-27-52-51-25-11-12-28-55(51)58-56(48)52)54-37-43(31-34-47(54)40-17-5-2-6-18-40)53-36-42-19-7-8-22-46(42)49-23-9-10-24-50(49)53/h1-37H.

What are the key properties of N-(3-dibenzofuran-4-ylphenyl)-5-phenanthren-9-yl-2-phenyl-N-(4-phenylphenyl)aniline?

N-(3-dibenzofuran-4-ylphenyl)-5-phenanthren-9-yl-2-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 739.92 g/mol, XLogP of 16.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-dibenzofuran-4-ylphenyl)-5-phenanthren-9-yl-2-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 167234646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167234646 — identifiers, structure, computed properties (public domain)

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