2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole

• ChemBase ID: 73314
• Molecular Formular: C24H22N2O
• Molecular Mass: 354.44428
• Monoisotopic Mass: 354.17321333
• SMILES: n1c(c2ccc(cc2)C(C)(C)C)oc(n1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(c1ccc(cc1)c1nnc(o1)c1ccc(cc1)c1ccccc1)(C)C
• InChI: InChI=1S/C24H22N2O/c1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-16H,1-3H3
• InChIKey: XZCJVWCMJYNSQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
• IUPAC Traditional name: butyl pbd
• Synonyms: 2-(4-tert-Butylphenyl)-5-(4-biphenyl)-1,3,4-oxadiazole; 2-([1,1'-Biphenyl]-4-yl)-5-(4-(tert-butyl)phenyl)-1,3,4-oxadiazole; 2-(4-tert-Butylphenyl)-5-(4-biphenylyl)-1,3,4-oxadiazole; 2-(4-Biphenylyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole; Butyl PBD; 2-(4-Biphenylyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole; Butyl-PBD; 2-(4-tert-Butylphenyl)-5-(4-biphenylyl)-1,3,4-oxadiazole; 2-(4-Biphenylyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole; 2-(4-联苯基)-5-(4-叔-丁基苯基)-1,3,4-噁二唑

Database IDs

• CAS Number: 15082-28-7
• EC Number: 239-135-7
• MDL Number: MFCD00003101
• Beilstein Number: 1086414
• PubChem SID: 162038234; 24891944; 24852316
• PubChem CID: 84782
• Chemspider ID: 76483
• Wikipedia Title: Butyl_PBD

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.1965075
• LogD (pH = 7.4): 6.1965075
• Log P: 6.1965075
• Molar Refractivity: 130.9889 cm^3
• Polarizability: 44.405445 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: toluene: soluble0.1 g/mL, clear, colorless
• Melting Point: 136-138°C; 136-138°C; 137-139 °C
• Fluorescence: λex 305 nm; λem 364 nm in ethanol

Safety Information

• Storage Warning: Irritant/Keep Cold
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99%; ≥99.0% (UV); 95+%; 99+%
• Grade: purum
• Suitability: suitable for scintillation
• OLED Device Performance: ITO/DTFD/PBD/Alq3/LiF/Al1• Color: blue• Max. Luminance: 400 Cd/m2• Max. EQE: 1.6 %• Turn-On Voltage: 4 V; ITO/PEDOT:PSS/TPD/PVK:Ir(ppy)3 (6%)/PBD/Al2• Color: green• Max. Luminance: 10000 Cd/m2
• Empirical Formula (Hill Notation): C24H22N2O