1-N,4-N-bis(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine

• ChemBase ID: 140994
• Molecular Formular: C32H28N2
• Molecular Mass: 440.57812
• Monoisotopic Mass: 440.22524891
• SMILES: Cc1ccc(cc1)N(c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N(c1ccccc1)c1ccc(cc1)N(c1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C32H28N2/c1-25-13-17-29(18-14-25)33(27-9-5-3-6-10-27)31-21-23-32(24-22-31)34(28-11-7-4-8-12-28)30-19-15-26(2)16-20-30/h3-24H,1-2H3
• InChIKey: FQNVFRPAQRVHKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
• IUPAC Traditional name: 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
• Synonyms: N,N′-Bis(4-methylphenyl)-N,N′-diphenyl-1,4-benzenediamine; N,N′-Diphenyl-N,N′-di-p-tolylbenzene-1,4-diamine; N,N′-双(4-甲基苯基)-N,N′-二苯基-1,4-苯二胺; N,N′-二苯基-N,N′-二-对甲苯基苯-1,4-二胺

Database IDs

• CAS Number: 138171-14-9
• MDL Number: MFCD01310665
• PubChem SID: 24884626; 162235230
• PubChem CID: 16218148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.643209
• LogD (pH = 7.4): 9.643209
• Log P: 9.643209
• Molar Refractivity: 142.4614 cm^3
• Polarizability: 54.675415 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 190-194 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C32H28N2

DETAILS

Sigma Aldrich - 663263

Application
Hole-transport material for blue to yellow emitting OLEDs with aluminum quinolate (Alq3) derivatives.1
Packaging
1, 5 g in glass bottle