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

• ChemBase ID: 140490
• Molecular Formular: C30H27N3
• Molecular Mass: 429.55548
• Monoisotopic Mass: 429.22049788
• SMILES: CC(C)(C)c1ccc(cc1)c1nnc(n1c1ccccc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(c1ccc(cc1)c1nnc(n1c1ccccc1)c1ccc(cc1)c1ccccc1)(C)C
• InChI: InChI=1S/C30H27N3/c1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22/h4-21H,1-3H3
• InChIKey: ZVFQEOPUXVPSLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole
• Synonyms: 3-(biphenyl-4-yl)-5-(4-tert-butylphenyl)-4-phenyl-4h-1,2,4-triazole; TAZ; 3-(Biphenyl-4-yl)-5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazole; 3-(联苯-4-基)-5-(4-叔丁基苯基)-4-苯基-4H-1,2,4-三唑

Database IDs

• CAS Number: 150405-69-9
• MDL Number: MFCD00799419
• PubChem SID: 162234734
• PubChem CID: 11441792

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.017676
• LogD (pH = 7.4): 8.017779
• Log P: 8.01778
• Molar Refractivity: 168.2279 cm^3
• Polarizability: 55.64956 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 231-235 °C
• Fluorescence: λex 280 nm; λem 372 nm in chloroform
• Orbital energy: HOMO 6.4 eV; LUMO 2.8 eV

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, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• OLED Device Performance: ITO/HMPD/TAZ:Ir(ppy)3 (7%)/Alq3/Al:Li4• Color: green• Max. Luminance: 4000 Cd/m2• Max. EQE: 15 %; ITO/PEDOT:PSS/BCC-27: FIrpic (10 wt%)/TAZ/Cs2CO3:Al5• Color: blue• Max. Luminance: 19200 Cd/m2• Max. EQE: 9.7 %• Turn-On Voltage: 3.9 V; ITO/PEDOT:PSS/NPD/TCTA/m-CBTZ:FIrpic (10 wt%)/DPPS/TAZ/LiF/Al3• Color: blue• Max. Luminance: 29500 Cd/m2• Max. EQE: 8.8 %• Turn-On Voltage: 3.5 V; ITO/PEDOT:PSS/NPD/TCTA/p-CBTZ:FIrpic (10 wt%)/DPPS/TAZ/LiF/Al3• Color: blue• Max. Luminance: 15500 Cd/m2• Max. EQE: 8 %• Turn-On Voltage: 3.5 V
• Empirical Formula (Hill Notation): C30H27N3

DETAILS

Sigma Aldrich - 685720

Application
OLED1 and QD-LED2 electron transporter and hole blocker material.
Packaging
1 g in glass bottle