1-N,1-N,3-N,3-N,5-N,5-N-hexaphenylbenzene-1,3,5-triamine

• ChemBase ID: 139829
• Molecular Formular: C42H33N3
• Molecular Mass: 579.73152
• Monoisotopic Mass: 579.26744807
• SMILES: c1ccc(cc1)N(c1ccccc1)c1cc(cc(c1)N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N(c1ccccc1)c1cc(cc(c1)N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H33N3/c1-7-19-34(20-8-1)43(35-21-9-2-10-22-35)40-31-41(44(36-23-11-3-12-24-36)37-25-13-4-14-26-37)33-42(32-40)45(38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-33H
• InChIKey: DPFGGYIWNDCEJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N,3-N,3-N,5-N,5-N-hexaphenylbenzene-1,3,5-triamine
• IUPAC Traditional name: 1-N,1-N,3-N,3-N,5-N,5-N-hexaphenylbenzene-1,3,5-triamine
• Synonyms: TDAB; 1,3,5-Tris(diphenylamino)benzene; 1,3,5-三(二苯基氨基)苯

Database IDs

• CAS Number: 126717-23-5
• MDL Number: MFCD08276845
• PubChem SID: 24884624; 162234077
• PubChem CID: 15004877

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 11.937926
• LogD (pH = 7.4): 11.937926
• Log P: 11.937926
• Molar Refractivity: 185.5395 cm^3
• Polarizability: 71.524994 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 252-256 °C

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C42H33N3

DETAILS

Sigma Aldrich - 663247

Application
Hole transport material employed in electroluminescent devices.1 The radical cation is used in molecular magnetics.2
Packaging
10 g in poly bottle
5 g in glass bottle