N-[4-(9,10-diphenylphenanthren-1-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-3,5-diphenylaniline

C74H51N — CID 169063744

About N-[4-(9,10-diphenylphenanthren-1-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-3,5-diphenylaniline

N-[4-(9,10-diphenylphenanthren-1-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-3,5-diphenylaniline (PubChem CID 169063744) has the molecular formula C74H51N and a molecular weight of 954.23 g/mol. Its IUPAC name is N-[4-(9,10-diphenylphenanthren-1-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-3,5-diphenylaniline.

Molecular Properties

• Compound Name: N-[4-(9,10-diphenylphenanthren-1-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-3,5-diphenylaniline
• PubChem CID: 169063744
• Molecular Formula: C74H51N
• Molecular Weight: 954.23 g/mol
• Exact Mass: 953.40
• IUPAC Name: N-[4-(9,10-diphenylphenanthren-1-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-3,5-diphenylaniline
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(N(c3ccc(-c4ccc(-c5ccccc5)cc4-c4ccccc4)cc3)c3ccc(-c4cccc5c4c(-c4ccccc4)c(-c4ccccc4)c4ccccc45)cc3)c2)cc1
• InChI: InChI=1S/C74H51N/c1-7-22-52(23-8-1)60-42-47-66(71(51-60)55-28-13-4-14-29-55)56-38-43-63(44-39-56)75(65-49-61(53-24-9-2-10-25-53)48-62(50-65)54-26-11-3-12-27-54)64-45-40-57(41-46-64)67-36-21-37-70-68-34-19-20-35-69(68)72(58-30-15-5-16-31-58)73(74(67)70)59-32-17-6-18-33-59/h1-51H
• InChIKey: ZSTMOCZRVDSVOM-UHFFFAOYSA-N
• XLogP: 20.80
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.23
LogP ≤ 5	20.80
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-[4-(9,10-diphenylphenanthren-1-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-3,5-diphenylaniline?

The IUPAC name of N-[4-(9,10-diphenylphenanthren-1-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-3,5-diphenylaniline (CID 169063744) is N-[4-(9,10-diphenylphenanthren-1-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-3,5-diphenylaniline.

What is the SMILES notation for N-[4-(9,10-diphenylphenanthren-1-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-3,5-diphenylaniline?

The canonical SMILES for N-[4-(9,10-diphenylphenanthren-1-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-3,5-diphenylaniline is c1ccc(-c2cc(-c3ccccc3)cc(N(c3ccc(-c4ccc(-c5ccccc5)cc4-c4ccccc4)cc3)c3ccc(-c4cccc5c4c(-c4ccccc4)c(-c4ccccc4)c4ccccc45)cc3)c2)cc1.

What is the InChIKey of N-[4-(9,10-diphenylphenanthren-1-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-3,5-diphenylaniline?

The InChIKey is ZSTMOCZRVDSVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H51N/c1-7-22-52(23-8-1)60-42-47-66(71(51-60)55-28-13-4-14-29-55)56-38-43-63(44-39-56)75(65-49-61(53-24-9-2-10-25-53)48-62(50-65)54-26-11-3-12-27-54)64-45-40-57(41-46-64)67-36-21-37-70-68-34-19-20-35-69(68)72(58-30-15-5-16-31-58)73(74(67)70)59-32-17-6-18-33-59/h1-51H.

What are the key properties of N-[4-(9,10-diphenylphenanthren-1-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-3,5-diphenylaniline?

N-[4-(9,10-diphenylphenanthren-1-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-3,5-diphenylaniline has a molecular weight of 954.23 g/mol, XLogP of 20.80, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(9,10-diphenylphenanthren-1-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-3,5-diphenylaniline is sourced from PubChem (CID 169063744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).