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150405-69-9 molecular structure
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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 and InChIs

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

Cite this record

CBID:140490 http://www.chembase.cn/molecule-140490.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
150405-69-9
MDL Number
MFCD00799419
PubChem SID
162234734
PubChem CID
11441792

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11441792 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.017676  LogD (pH = 7.4) 8.017779 
Log P 8.01778  Molar Refractivity 168.2279 cm3
Polarizability 55.64956 Å3 Polar Surface Area 30.71 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
231-235 °C expand Show data source
Fluorescence
λex 280 nm; λem 372 nm in chloroform expand Show data source
Orbital energy
HOMO 6.4 eV expand Show data source
LUMO 2.8 eV expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
OLED Device Performance
ITO/HMPD/TAZ:Ir(ppy)3 (7%)/Alq3/Al:Li4• Color: green• Max. Luminance: 4000 Cd/m2• Max. EQE: 15 % expand Show data source
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 expand Show data source
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 expand Show data source
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 expand Show data source
Empirical Formula (Hill Notation)
C30H27N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 685720 external link
Application
OLED1 and QD-LED2 electron transporter and hole blocker material.
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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