N-(3-methylphenyl)-4-{4-[(3-methylphenyl)(phenyl)amino]phenyl}-N-phenylaniline

• ChemBase ID: 70952
• Molecular Formular: C38H32N2
• Molecular Mass: 516.67408
• Monoisotopic Mass: 516.25654903
• SMILES: N(c1ccc(cc1)c1ccc(N(c2ccccc2)c2cc(ccc2)C)cc1)(c1ccccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N(c1ccccc1)c1ccc(cc1)c1ccc(cc1)N(c1cccc(c1)C)c1ccccc1
• InChI: InChI=1S/C38H32N2/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38/h3-28H,1-2H3
• InChIKey: OGGKVJMNFFSDEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-4-{4-[(3-methylphenyl)(phenyl)amino]phenyl}-N-phenylaniline
• IUPAC Traditional name: N-(3-methylphenyl)-4-{4-[(3-methylphenyl)(phenyl)amino]phenyl}-N-phenylaniline
• Synonyms: N,N'-Bis(3-methylphenyl)-N,N'-bis(phenyl)benzidine; TPD; N,N′-Bis(3-methylphenyl)-N,N′-diphenylbenzidine; N,N′-双(3-甲基苯基)-N,N′-二苯基-1,1′-联苯-4,4′-二胺

Database IDs

• CAS Number: 65181-78-4
• EC Number: 413-810-8
• MDL Number: MFCD00144965
• PubChem SID: 162036660; 24868055
• PubChem CID: 103315

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.290435
• LogD (pH = 7.4): 11.290435
• Log P: 11.290435
• Molar Refractivity: 167.5976 cm^3
• Polarizability: 65.76112 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 175-177 °C(lit.)
• Orbital energy: HOMO 5.5 eV; LUMO 2.3 eV

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• TSCA Listed: false
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%; 99%
• OLED Device Performance: ITO/2-TNATA/TPD/Alq3/Mg:Ag1• Color: green• Max. Luminance: 22200 Cd/m2• Turn-On Voltage: 5.5 V; ITO/m-MTDATA/TPD/TTPhPhB/Alq3/LiF/Al4• Color: blue• Max. Luminance: 2600 Cd/m2• Max. EQE: 1.5 %• Turn-On Voltage: 3.4 V; ITO/TPD/Alq3:DCM (10%)/Alq3/Mg:Ag2• Color: red• Max. Luminance: 150 Cd/m2; ITO/TPD/Znq/Mg:In3• Color: yellow• Max. Luminance: 16200 Cd/m2
• Linear Formula: [-C6H4-4-N(C6H4CH3)C6H5]2

DETAILS

Sigma Aldrich - 443263

Application
Organic photoconductor. Hole transporter.
Packaging
1, 5 g in glass bottle