N-(4-dibenzofuran-4-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-5-phenanthren-9-yl-2-phenylaniline

C66H43NO — CID 167234101

About N-(4-dibenzofuran-4-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-5-phenanthren-9-yl-2-phenylaniline

N-(4-dibenzofuran-4-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-5-phenanthren-9-yl-2-phenylaniline (PubChem CID 167234101) has the molecular formula C66H43NO and a molecular weight of 866.08 g/mol. Its IUPAC name is N-(4-dibenzofuran-4-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-5-phenanthren-9-yl-2-phenylaniline.

Molecular Properties

• Compound Name: N-(4-dibenzofuran-4-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-5-phenanthren-9-yl-2-phenylaniline
• PubChem CID: 167234101
• Molecular Formula: C66H43NO
• Molecular Weight: 866.08 g/mol
• Exact Mass: 865.33
• IUPAC Name: N-(4-dibenzofuran-4-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-5-phenanthren-9-yl-2-phenylaniline
• SMILES: c1ccc(-c2ccc(-c3cc4ccccc4c4ccccc34)cc2N(c2ccc(-c3cccc(-c4cccc5ccccc45)c3)cc2)c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1
• InChI: InChI=1S/C66H43NO/c1-2-15-46(16-3-1)57-40-35-51(63-42-50-18-5-7-23-56(50)59-24-8-9-25-60(59)63)43-64(57)67(53-38-33-47(34-39-53)58-28-14-29-62-61-26-10-11-30-65(61)68-66(58)62)52-36-31-44(32-37-52)48-20-12-21-49(41-48)55-27-13-19-45-17-4-6-22-54(45)55/h1-43H
• InChIKey: BKNMRLJRELMLIM-UHFFFAOYSA-N
• XLogP: 18.85
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.08
LogP ≤ 5	18.85
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-dibenzofuran-4-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-5-phenanthren-9-yl-2-phenylaniline?

The IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-5-phenanthren-9-yl-2-phenylaniline (CID 167234101) is N-(4-dibenzofuran-4-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-5-phenanthren-9-yl-2-phenylaniline.

What is the SMILES notation for N-(4-dibenzofuran-4-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-5-phenanthren-9-yl-2-phenylaniline?

The canonical SMILES for N-(4-dibenzofuran-4-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-5-phenanthren-9-yl-2-phenylaniline is c1ccc(-c2ccc(-c3cc4ccccc4c4ccccc34)cc2N(c2ccc(-c3cccc(-c4cccc5ccccc45)c3)cc2)c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1.

What is the InChIKey of N-(4-dibenzofuran-4-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-5-phenanthren-9-yl-2-phenylaniline?

The InChIKey is BKNMRLJRELMLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H43NO/c1-2-15-46(16-3-1)57-40-35-51(63-42-50-18-5-7-23-56(50)59-24-8-9-25-60(59)63)43-64(57)67(53-38-33-47(34-39-53)58-28-14-29-62-61-26-10-11-30-65(61)68-66(58)62)52-36-31-44(32-37-52)48-20-12-21-49(41-48)55-27-13-19-45-17-4-6-22-54(45)55/h1-43H.

What are the key properties of N-(4-dibenzofuran-4-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-5-phenanthren-9-yl-2-phenylaniline?

N-(4-dibenzofuran-4-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-5-phenanthren-9-yl-2-phenylaniline has a molecular weight of 866.08 g/mol, XLogP of 18.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzofuran-4-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-5-phenanthren-9-yl-2-phenylaniline is sourced from PubChem (CID 167234101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).