4-(9H-carbazol-9-yl)-N,N-bis[4-(9H-carbazol-9-yl)phenyl]aniline

• ChemBase ID: 140477
• Molecular Formular: C54H36N4
• Molecular Mass: 740.89044
• Monoisotopic Mass: 740.29399717
• SMILES: c1ccc2c(c1)c1ccccc1n2c1ccc(cc1)N(c1ccc(cc1)n1c2ccccc2c2c1cccc2)c1ccc(cc1)n1c2ccccc2c2c1cccc2
• Canonical SMILES: c1ccc2c(c1)n(c1ccc(cc1)N(c1ccc(cc1)n1c3ccccc3c3c1cccc3)c1ccc(cc1)n1c3ccccc3c3c1cccc3)c1c2cccc1
• InChI: InChI=1S/C54H36N4/c1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58/h1-36H
• InChIKey: AWXGSYPUMWKTBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(9H-carbazol-9-yl)-N,N-bis[4-(9H-carbazol-9-yl)phenyl]aniline
• IUPAC Traditional name: 4-(carbazol-9-yl)-N,N-bis[4-(carbazol-9-yl)phenyl]aniline
• Synonyms: TCTA; Tris(4-carbazoyl-9-ylphenyl)amine; 三(4-咔唑-9-基苯基)胺

Database IDs

• CAS Number: 139092-78-7
• MDL Number: MFCD03093250
• PubChem SID: 162234721
• PubChem CID: 9962045

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 13.339588
• LogD (pH = 7.4): 13.3396
• Log P: 13.3396
• Molar Refractivity: 266.4419 cm^3
• Polarizability: 100.705574 Å^3
• Polar Surface Area: 18.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 179-183 °C
• Orbital energy: HOMO 5.7 eV; LUMO 2.4 eV

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• 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%
• OLED Device Performance: ITO/NPD/TCTA/BCPO:Ir(piq)3 (7-8%)/BCP/Alq3/LiF/Al1• Color: red• Max. Luminance: 24529 Cd/m2• Max. EQE: 17 %• Turn-On Voltage: 2.7 V; ITO/NPD/TCTA/BCPO:Ir(ppy)3 (7-8%)/BCP/Alq3/LiF/Al1• Color: green• Max. Luminance: 207839 Cd/m2• Max. EQE: 21.6 %• Turn-On Voltage: 2.1 V; ITO/PEDOT:PSS/NPD/TCTA/m-CBTZ:FIrpic (10 wt%)/DPPS/TAZ/LiF/Al2• Color: blue• Max. Luminance: 29500 Cd/m2• Max. EQE: 8.8 %• Turn-On Voltage: 3.5 V; ITO/PEDOT:PSS/NPD/TCTA/m-CBTZ:Ir(Bt)2(acac) (10%)/TPBI/LiF/Al2• Color: yellow• Max. Luminance: 106000 Cd/m2• Max. EQE: 17.5 %• Turn-On Voltage: 3 V
• Empirical Formula (Hill Notation): C54H36N4

DETAILS

Sigma Aldrich - 688053

Application
OLED hole transporter material.
Packaging
1, 5 g in glass bottle