9-[3-(9H-carbazol-9-yl)phenyl]-9H-carbazole

• ChemBase ID: 141066
• Molecular Formular: C30H20N2
• Molecular Mass: 408.4932
• Monoisotopic Mass: 408.16264865
• SMILES: c1ccc2c(c1)c1ccccc1n2c1cccc(c1)n1c2ccccc2c2c1cccc2
• Canonical SMILES: c1cc(cc(c1)n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H20N2/c1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32/h1-20H
• InChIKey: MZYDBGLUVPLRKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3-(9H-carbazol-9-yl)phenyl]-9H-carbazole
• IUPAC Traditional name: 9-[3-(carbazol-9-yl)phenyl]carbazole
• Synonyms: mCP; 1,3-Di(9H-carbazol-9-yl)benzene; 9,9′-(1,3-Phenylene)bis-9H-carbazole; N,N′-Dicarbazolyl-3,5-benzene; 1,3-Bis(N-carbazolyl)benzene; 1,3-二(9H-咔唑-9-基)苯; 9,9'-(1,3-亚苯基)二-9H-咔唑; N,N′-二咔唑-3,5-苯; 1,3-二咔唑-9-基苯

Database IDs

• CAS Number: 550378-78-4
• MDL Number: MFCD09836836
• PubChem SID: 162235301
• PubChem CID: 22020377

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.4554
• LogD (pH = 7.4): 7.4554
• Log P: 7.4554
• Molar Refractivity: 150.8736 cm^3
• Polarizability: 57.08307 Å^3
• Polar Surface Area: 9.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 173-178 °C
• Absorption Wavelength: λmax 292, 338 nm
• Fluorescence: λem 345, 360 nm in THF
• Orbital energy: HOMO 6.1 eV; LUMO 2.4 eV

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• OLED Device Performance: ITO/NPD/mCP/BCPO:FIr6 (8%)/TAZ/LiF/Al1• Color: blue• Max. Luminance: 28718 Cd/m2• Max. EQE: 19.8 %• Turn-On Voltage: 3 V; ITO/NPD/mCP/BCPO:FIrpic (8%)/TAZ/LiF/Al1• Color: blue• Max. Luminance: 35677 Cd/m2• Max. EQE: 23.5 %• Turn-On Voltage: 2.8 V
• Empirical Formula (Hill Notation): C30H20N2

DETAILS

Sigma Aldrich - 701874

Application
Material for use as a phosphorescent host material
Packaging
5 g in glass bottle