tris[2-(isoquinolin-1-yl)phenyl]iridium

• ChemBase ID: 135607
• Molecular Formular: C45H30IrN3
• Molecular Mass: 804.9568
• Monoisotopic Mass: 805.20689898
• SMILES: c1ccc2c(c1)ccnc2c1ccccc1[Ir](c1ccccc1c1c2ccccc2ccn1)c1ccccc1c1c2ccccc2ccn1
• Canonical SMILES: c1ccc(c(c1)[Ir](c1ccccc1c1nccc2c1cccc2)c1ccccc1c1nccc2c1cccc2)c1nccc2c1cccc2
• InChI: InChI=1S/3C15H10N.Ir/c3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h3*1-7,9-11H
• InChIKey: DGLAKLWHAUIQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris[2-(isoquinolin-1-yl)phenyl]iridium
• IUPAC Traditional name: tris[2-(isoquinolin-1-yl)phenyl]iridium
• Synonyms: Ir(piq)3; Tris[1-phenylisoquinolinato-C2,N]iridium(III); Tris[1-phenylisoquinoline-C2,N]iridium(III); 三(1-苯基异喹啉)合铱(III); 三[1-苯基异喹啉-C2,N]铱(III)

Database IDs

• CAS Number: 435293-93-9
• MDL Number: MFCD09842770
• PubChem SID: 162229881
• PubChem CID: 53384374

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.991177
• LogD (pH = 7.4): 10.126181
• Log P: 10.128
• Molar Refractivity: 193.5954 cm^3
• Polarizability: 88.96036 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 440 °C; 454 °C
• Absorption Wavelength: λmax 324 nm
• Fluorescence: λex 324 nm; λem 615 nm in THF; λex 400 nm; λem 614 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 90%
• Grade: sublimed grade
• Loss on Drying: 0.5% loss on heating, 410°C (typical, TGA)
• OLED Device Performance: ITO/PEDOT:PSS/NPD/CBP:Ir(piq)3 (6 wt%)/Alq3/LiF/Al1• Color: red• Max. Luminance: 20000 Cd/m2• Max. EQE: 8.1 %• Turn-On Voltage: 5.9 V
• Empirical Formula (Hill Notation): C45H30IrN3

DETAILS

Sigma Aldrich - 696145

Application
OLED triplett emitter (red)

Sigma Aldrich - 688118

Application
OLED triplett emitter (red)
General description
TGA/DSC Lot specific traces available upon request
Packaging
250 mg in glass bottle