3,5-bis(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazole

• ChemBase ID: 140487
• Molecular Formular: C28H31N3
• Molecular Mass: 409.56584
• Monoisotopic Mass: 409.25179801
• SMILES: CC(C)(C)c1ccc(cc1)c1nnc(n1c1ccccc1)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1nnc(n1c1ccccc1)c1ccc(cc1)C(C)(C)C)(C)C
• InChI: InChI=1S/C28H31N3/c1-27(2,3)22-16-12-20(13-17-22)25-29-30-26(31(25)24-10-8-7-9-11-24)21-14-18-23(19-15-21)28(4,5)6/h7-19H,1-6H3
• InChIKey: ADENFOWRGOZGCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3,5-bis(4-tert-butylphenyl)-4-phenyl-1,2,4-triazole
• Synonyms: 3,5-Bis(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazole; 3,5-双(4-叔丁基苯基)-4-苯基-4H-1,2,4-三唑

Database IDs

• CAS Number: 203799-76-2
• MDL Number: MFCD01310667
• PubChem SID: 162234731
• PubChem CID: 21932915

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.58709
• LogD (pH = 7.4): 7.5871987
• Log P: 7.5872
• Molar Refractivity: 161.7576 cm^3
• Polarizability: 51.848415 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 224-229 °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): C28H31N3

DETAILS

Sigma Aldrich - 685682

Application
OLED electron transporter material.
Packaging
1 g in glass bottle