1-N,3-N,5-N-tris(3-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine

• ChemBase ID: 140398
• Molecular Formular: C45H39N3
• Molecular Mass: 621.81126
• Monoisotopic Mass: 621.31439826
• SMILES: Cc1cccc(c1)N(c1ccccc1)c1cc(cc(c1)N(c1ccccc1)c1cccc(c1)C)N(c1ccccc1)c1cccc(c1)C
• Canonical SMILES: Cc1cccc(c1)N(c1ccccc1)c1cc(cc(c1)N(c1cccc(c1)C)c1ccccc1)N(c1cccc(c1)C)c1ccccc1
• InChI: InChI=1S/C45H39N3/c1-34-16-13-25-40(28-34)46(37-19-7-4-8-20-37)43-31-44(47(38-21-9-5-10-22-38)41-26-14-17-35(2)29-41)33-45(32-43)48(39-23-11-6-12-24-39)42-27-15-18-36(3)30-42/h4-33H,1-3H3
• InChIKey: HKDGIZZHRDSLHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,3-N,5-N-tris(3-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
• IUPAC Traditional name: 1-N,3-N,5-N-tris(3-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
• Synonyms: 1,3,5-Tris[(3-methylphenyl)phenylamino]benzene; 1,3,5-三[(3-甲基苯基)苯氨基]苯

Database IDs

• CAS Number: 138143-23-4
• MDL Number: MFCD08276844
• PubChem SID: 24884623; 162234642
• PubChem CID: 15004879

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 13.47819
• LogD (pH = 7.4): 13.47819
• Log P: 13.47819
• Molar Refractivity: 200.6631 cm^3
• Polarizability: 76.81948 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 184-188 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C45H39N3

DETAILS

Sigma Aldrich - 663239

Packaging
1 g in glass bottle
10 g in poly bottle