2-[3-(N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-4-naphthalen-1-ylanilino)phenyl]-N-phenylaniline

C66H46N2 — CID 169063785

About 2-[3-(N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-4-naphthalen-1-ylanilino)phenyl]-N-phenylaniline

2-[3-(N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-4-naphthalen-1-ylanilino)phenyl]-N-phenylaniline (PubChem CID 169063785) has the molecular formula C66H46N2 and a molecular weight of 867.11 g/mol. Its IUPAC name is 2-[3-(N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-4-naphthalen-1-ylanilino)phenyl]-N-phenylaniline.

Molecular Properties

• Compound Name: 2-[3-(N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-4-naphthalen-1-ylanilino)phenyl]-N-phenylaniline
• PubChem CID: 169063785
• Molecular Formula: C66H46N2
• Molecular Weight: 867.11 g/mol
• Exact Mass: 866.37
• IUPAC Name: 2-[3-(N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-4-naphthalen-1-ylanilino)phenyl]-N-phenylaniline
• SMILES: c1ccc(Nc2ccccc2-c2cccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3cccc(-c4ccc5c(c4)c(-c4ccccc4)c(-c4ccccc4)c4ccccc45)c3)c2)cc1
• InChI: InChI=1S/C66H46N2/c1-4-20-48(21-5-1)65-62-34-13-12-33-60(62)61-42-39-51(45-63(61)66(65)49-22-6-2-7-23-49)50-25-16-29-55(43-50)68(54-40-37-47(38-41-54)58-35-18-24-46-19-10-11-31-57(46)58)56-30-17-26-52(44-56)59-32-14-15-36-64(59)67-53-27-8-3-9-28-53/h1-45,67H
• InChIKey: IAUJLJVJSDGNOW-UHFFFAOYSA-N
• XLogP: 18.69
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.11
LogP ≤ 5	18.69
H-Bond Donors ≤ 5	1
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 2-[3-(N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-4-naphthalen-1-ylanilino)phenyl]-N-phenylaniline?

The IUPAC name of 2-[3-(N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-4-naphthalen-1-ylanilino)phenyl]-N-phenylaniline (CID 169063785) is 2-[3-(N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-4-naphthalen-1-ylanilino)phenyl]-N-phenylaniline.

What is the SMILES notation for 2-[3-(N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-4-naphthalen-1-ylanilino)phenyl]-N-phenylaniline?

The canonical SMILES for 2-[3-(N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-4-naphthalen-1-ylanilino)phenyl]-N-phenylaniline is c1ccc(Nc2ccccc2-c2cccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3cccc(-c4ccc5c(c4)c(-c4ccccc4)c(-c4ccccc4)c4ccccc45)c3)c2)cc1.

What is the InChIKey of 2-[3-(N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-4-naphthalen-1-ylanilino)phenyl]-N-phenylaniline?

The InChIKey is IAUJLJVJSDGNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46N2/c1-4-20-48(21-5-1)65-62-34-13-12-33-60(62)61-42-39-51(45-63(61)66(65)49-22-6-2-7-23-49)50-25-16-29-55(43-50)68(54-40-37-47(38-41-54)58-35-18-24-46-19-10-11-31-57(46)58)56-30-17-26-52(44-56)59-32-14-15-36-64(59)67-53-27-8-3-9-28-53/h1-45,67H.

What are the key properties of 2-[3-(N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-4-naphthalen-1-ylanilino)phenyl]-N-phenylaniline?

2-[3-(N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-4-naphthalen-1-ylanilino)phenyl]-N-phenylaniline has a molecular weight of 867.11 g/mol, XLogP of 18.69, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-4-naphthalen-1-ylanilino)phenyl]-N-phenylaniline is sourced from PubChem (CID 169063785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).