tris[3,5-difluoro-2-(pyridin-2-yl)phenyl]iridium

• ChemBase ID: 140491
• Molecular Formular: C33H18F6IrN3
• Molecular Mass: 762.7235392
• Monoisotopic Mass: 763.10341791
• SMILES: c1ccnc(c1)c1c(cc(cc1[Ir](c1cc(cc(c1c1ccccn1)F)F)c1cc(cc(c1c1ccccn1)F)F)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1)[Ir](c1cc(F)cc(c1c1ccccn1)F)c1cc(F)cc(c1c1ccccn1)F)c1ccccn1
• InChI: InChI=1S/3C11H6F2N.Ir/c3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h3*1-4,6-7H
• InChIKey: GFSFWLGQTIKUOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris[3,5-difluoro-2-(pyridin-2-yl)phenyl]iridium
• IUPAC Traditional name: tris[3,5-difluoro-2-(pyridin-2-yl)phenyl]iridium
• Synonyms: Ir(4,6Fppy)3; Ir(Fppy)3; Tris[2-(2,4-difluorophenyl)pyridine]iridium(III); Tris[2-(4,6-difluorophenyl)pyridinato-C2,N]iridium(III); 三[2-(2,4-二氟苯基)吡啶]铱(III); 三[2-(4,6-二氟苯基)吡啶-C2,N]铱(III)

Database IDs

• CAS Number: 387859-70-3
• MDL Number: MFCD09842738
• PubChem SID: 162234735
• PubChem CID: 11491171

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.950165
• LogD (pH = 7.4): 7.958296
• Log P: 7.9584
• Molar Refractivity: 145.5432 cm^3
• Polarizability: 64.68634 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 347 nm
• Fluorescence: λex 290 nm; λem 480 nm in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: 96%
• Empirical Formula (Hill Notation): C33H18F6IrN3

DETAILS

Sigma Aldrich - 682594

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