tris[2-(pyridin-2-yl)phenyl]iridium

• ChemBase ID: 140531
• Molecular Formular: C33H24IrN3
• Molecular Mass: 654.78076
• Monoisotopic Mass: 655.15994878
• SMILES: c1ccc(c(c1)c1ccccn1)[Ir](c1ccccc1c1ccccn1)c1ccccc1c1ccccn1
• Canonical SMILES: c1ccc(nc1)c1ccccc1[Ir](c1ccccc1c1ccccn1)c1ccccc1c1ccccn1
• InChI: InChI=1S/3C11H8N.Ir/c3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3*1-6,8-9H
• InChIKey: QKBWDYLFYVXTGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris[2-(pyridin-2-yl)phenyl]iridium
• IUPAC Traditional name: tris[2-(pyridin-2-yl)phenyl]iridium
• Synonyms: Tris(2-phenylpyridine)iridium(III); Ir(ppy)3; Iridium, tris[2-(2-pyridinyl-κN)phenyl-κC]; Tris[2-phenylpyridinato-C2,N]iridium(III); 三(2-苯基吡啶)铱(III); 三(2-苯基吡啶)合铱; 三[2-苯基吡啶-C2,N]铱(III)

Database IDs

• CAS Number: 693794-98-8; 94928-86-6
• MDL Number: MFCD12022527; MFCD04039766
• PubChem SID: 162234775
• PubChem CID: 11388194

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.056703
• LogD (pH = 7.4): 7.1205645
• Log P: 7.1214
• Molar Refractivity: 144.2448 cm^3
• Polarizability: 66.312775 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 326-328°C
• Absorption Wavelength: λmax 282 nm
• Fluorescence: λex 305 nm; λem 507 nm in chloroform; λex 340 nm; λem 512 nm in chloroform
• Transition Temperature: transition temp 437.6 °C (typical, DSC)
• Orbital energy: HOMO 5.6 eV; LUMO 3 eV

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Grade: sublimed grade
• Description: fac-Tris[2-phenylpyridinato-C2,N]iridium(III)
• Loss on Drying: 0.5% loss on heating, 359°C (typical, TGA)
• OLED Device Performance: ITO/HMPD/TAZ:Ir(ppy)3 (7%)/Alq3/Al:Li2• Color: green• Max. Luminance: 4000 Cd/m2• Max. EQE: 15 %; ITO/HMPD/TAZ:Ir(ppy)3 (7%)/Alq3/Al:Li3• Color: green• Max. Luminance: 4000 Cd/m2• Max. EQE: 15 %; ITO/NPD/CBP:Ir(ppy)3 (6%)/Alq3/Mg:Ag3• Color: green• Max. Luminance: 100000 Cd/m2• Max. EQE: 8 %• Turn-On Voltage: 4.3 V; ITO/NPD/CBP:Ir(ppy)3 (6%)/Alq3/Mg:Ag4• Color: green• Max. Luminance: 100000 Cd/m2• Max. EQE: 8 %• Turn-On Voltage: 4.3 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/NPD/TCTA/BCPO:Ir(ppy)3 (7-8%)/BCP/Alq3/LiF/Al4• Color: green• Max. Luminance: 207839 Cd/m2• Max. EQE: 21.6 %• Turn-On Voltage: 2.1 V; ITO/TCTA/Ir(ppy)3/Bphen/LiF/Al1• Color: green• Max. Luminance: 300000 Cd/m2• Max. EQE: 19 %• Turn-On Voltage: 2.6 V; ITO/TCTA/Ir(ppy)3/Bphen/LiF/Al2• Color: green• Max. Luminance: 300000 Cd/m2• Max. EQE: 19 %• Turn-On Voltage: 2.6 V
• Empirical Formula (Hill Notation): C33H24IrN3

DETAILS

Sigma Aldrich - 694924

Application
OLED triplet emitter (green).
TGA/DSC Lot specific traces available upon request
Packaging
250 mg in glass bottle

Sigma Aldrich - 688096

Application
OLED triplet emitter (green).
Packaging
250 mg in glass bottle