1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine

• ChemBase ID: 139830
• Molecular Formular: C30H24N2
• Molecular Mass: 412.52496
• Monoisotopic Mass: 412.19394878
• SMILES: c1ccc(cc1)N(c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N(c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H24N2/c1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)29-21-23-30(24-22-29)32(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-24H
• InChIKey: JPDUPGAVXNALOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine
• IUPAC Traditional name: 1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine
• Synonyms: N,N,N′,N′-Tetraphenyl-benzene-1,4-diamine; Tetra-N-phenyl-p-phenylenediamine; 1,4-Bis(diphenylamino)benzene; N,N,N′,N′-四苯基-苯-1,4-二胺; 四-N-苯基-对苯二胺; 1,4-双(二苯胺基)苯

Database IDs

• CAS Number: 14118-16-2
• MDL Number: MFCD08276846
• PubChem SID: 24884627; 162234078
• PubChem CID: 84207

CALCULATED PROPERTIES

• LogD (pH = 5.5): 8.616366
• LogD (pH = 7.4): 8.616366
• Log P: 8.616366
• Molar Refractivity: 132.379 cm^3
• Polarizability: 51.147614 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 201-205 °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

• Purity: 97%
• Empirical Formula (Hill Notation): C30H24N2

DETAILS

Sigma Aldrich - 663271

Application
Used in OLED multilayers1 and molecular magnets2
Packaging
1 g in glass bottle
10 g in poly bottle