4-[(diphenylhydrazin-1-ylidene)methyl]-N,N-diphenylaniline

• ChemBase ID: 146609
• Molecular Formular: C31H25N3
• Molecular Mass: 439.5503
• Monoisotopic Mass: 439.20484782
• SMILES: c1ccc(cc1)N(c1ccccc1)c1ccc(cc1)/C=N/N(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N(c1ccccc1)/N=C/c1ccc(cc1)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H25N3/c1-5-13-27(14-6-1)33(28-15-7-2-8-16-28)29-23-21-26(22-24-29)25-32-34(30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-25H
• InChIKey: KFOSRSKYBBSDSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(diphenylhydrazin-1-ylidene)methyl]-N,N-diphenylaniline
• IUPAC Traditional name: 4-[(diphenylhydrazin-1-ylidene)methyl]-N,N-diphenylaniline
• Synonyms: 4-(Diphenylamino)benzaldehyde diphenylhydrazone; 4-(二苯基氨基)苯甲醛二苯基腙

Database IDs

• CAS Number: 82532-76-1
• MDL Number: MFCD00145076
• PubChem SID: 162240803; 24869975
• PubChem CID: 9655854

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6823573
• LogD (pH = 7.4): 7.443719
• Log P: 8.6038
• Molar Refractivity: 151.1231 cm^3
• Polarizability: 53.666485 Å^3
• Polar Surface Area: 18.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 164-169 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: (C6H5)2NC6H4CH=NN(C6H5)2

DETAILS

Sigma Aldrich - 462446

Packaging
1 g in glass bottle