N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-2,4-diphenyl-N-(2-phenylphenyl)aniline

C62H43N — CID 169065535

About N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-2,4-diphenyl-N-(2-phenylphenyl)aniline

N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-2,4-diphenyl-N-(2-phenylphenyl)aniline (PubChem CID 169065535) has the molecular formula C62H43N and a molecular weight of 802.03 g/mol. Its IUPAC name is N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-2,4-diphenyl-N-(2-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-2,4-diphenyl-N-(2-phenylphenyl)aniline
• PubChem CID: 169065535
• Molecular Formula: C62H43N
• Molecular Weight: 802.03 g/mol
• Exact Mass: 801.34
• IUPAC Name: N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-2,4-diphenyl-N-(2-phenylphenyl)aniline
• SMILES: c1ccc(-c2ccc(N(c3ccccc3-c3ccccc3)c3ccccc3-c3ccc4c(c3)c(-c3ccccc3)c(-c3ccccc3)c3ccccc34)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C62H43N/c1-6-22-44(23-7-1)49-39-41-60(56(42-49)46-26-10-3-11-27-46)63(58-36-20-18-32-51(58)45-24-8-2-9-25-45)59-37-21-19-33-52(59)50-38-40-54-53-34-16-17-35-55(53)61(47-28-12-4-13-29-47)62(57(54)43-50)48-30-14-5-15-31-48/h1-43H
• InChIKey: XXEFPAQMEOHDTF-UHFFFAOYSA-N
• XLogP: 17.46
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.03
LogP ≤ 5	17.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-2,4-diphenyl-N-(2-phenylphenyl)aniline?

The IUPAC name of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-2,4-diphenyl-N-(2-phenylphenyl)aniline (CID 169065535) is N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-2,4-diphenyl-N-(2-phenylphenyl)aniline.

What is the SMILES notation for N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-2,4-diphenyl-N-(2-phenylphenyl)aniline?

The canonical SMILES for N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-2,4-diphenyl-N-(2-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccccc3-c3ccccc3)c3ccccc3-c3ccc4c(c3)c(-c3ccccc3)c(-c3ccccc3)c3ccccc34)c(-c3ccccc3)c2)cc1.

What is the InChIKey of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-2,4-diphenyl-N-(2-phenylphenyl)aniline?

The InChIKey is XXEFPAQMEOHDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43N/c1-6-22-44(23-7-1)49-39-41-60(56(42-49)46-26-10-3-11-27-46)63(58-36-20-18-32-51(58)45-24-8-2-9-25-45)59-37-21-19-33-52(59)50-38-40-54-53-34-16-17-35-55(53)61(47-28-12-4-13-29-47)62(57(54)43-50)48-30-14-5-15-31-48/h1-43H.

What are the key properties of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-2,4-diphenyl-N-(2-phenylphenyl)aniline?

N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-2,4-diphenyl-N-(2-phenylphenyl)aniline has a molecular weight of 802.03 g/mol, XLogP of 17.46, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-2,4-diphenyl-N-(2-phenylphenyl)aniline is sourced from PubChem (CID 169065535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).