4-[bis[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline perchlorate

C55H42ClN3O4 — CID 43833596

About 4-[bis[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline perchlorate

4-[bis[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline perchlorate (PubChem CID 43833596) has the molecular formula C55H42ClN3O4 and a molecular weight of 844.41 g/mol. Its IUPAC name is 4-[bis[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline perchlorate.

Molecular Properties

• Compound Name: 4-[bis[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline perchlorate
• PubChem CID: 43833596
• Molecular Formula: C55H42ClN3O4
• Molecular Weight: 844.41 g/mol
• Exact Mass: 843.29
• IUPAC Name: 4-[bis[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline perchlorate
• SMILES: [O-][Cl+3]([O-])([O-])[O-].c1ccc(N(c2ccccc2)c2ccc([C+](c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C55H42N3.ClHO4/c1-7-19-46(20-8-1)56(47-21-9-2-10-22-47)52-37-31-43(32-38-52)55(44-33-39-53(40-34-44)57(48-23-11-3-12-24-48)49-25-13-4-14-26-49)45-35-41-54(42-36-45)58(50-27-15-5-16-28-50)51-29-17-6-18-30-51;2-1(3,4)5/h1-42H;(H,2,3,4,5)/q+1;/p-1
• InChIKey: OAHLKMOGRIPQQZ-UHFFFAOYSA-M
• XLogP: 10.36
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.41
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[bis[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline perchlorate?

The IUPAC name of 4-[bis[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline perchlorate (CID 43833596) is 4-[bis[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline perchlorate.

What is the SMILES notation for 4-[bis[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline perchlorate?

The canonical SMILES for 4-[bis[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(N(c2ccccc2)c2ccc([C+](c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.

What is the InChIKey of 4-[bis[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline perchlorate?

The InChIKey is OAHLKMOGRIPQQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C55H42N3.ClHO4/c1-7-19-46(20-8-1)56(47-21-9-2-10-22-47)52-37-31-43(32-38-52)55(44-33-39-53(40-34-44)57(48-23-11-3-12-24-48)49-25-13-4-14-26-49)45-35-41-54(42-36-45)58(50-27-15-5-16-28-50)51-29-17-6-18-30-51;2-1(3,4)5/h1-42H;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of 4-[bis[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline perchlorate?

4-[bis[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline perchlorate has a molecular weight of 844.41 g/mol, XLogP of 10.36, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline perchlorate is sourced from PubChem (CID 43833596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).