tris[2-(pyridin-2-yl)-1-benzothiophen-3-yl]iridium

• ChemBase ID: 140879
• Molecular Formular: C39H24IrN3S3
• Molecular Mass: 823.03996
• Monoisotopic Mass: 823.07616178
• SMILES: c1ccc2c(c1)c(c(s2)c1ccccn1)[Ir](c1c2ccccc2sc1c1ccccn1)c1c2ccccc2sc1c1ccccn1
• Canonical SMILES: c1ccc(nc1)c1sc2c(c1[Ir](c1c(sc3c1cccc3)c1ccccn1)c1c(sc3c1cccc3)c1ccccn1)cccc2
• InChI: InChI=1S/3C13H8NS.Ir/c3*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h3*1-8H
• InChIKey: MPXMIFRHWNFYQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris[2-(pyridin-2-yl)-1-benzothiophen-3-yl]iridium
• IUPAC Traditional name: tris[2-(pyridin-2-yl)-1-benzothiophen-3-yl]iridium
• Synonyms: fac-Ir(btpy)3; Ir(btpy)3; Tris[2-(benzo[b]thiophen-2-yl)pyridinato-C3,N]iridium(III); Tris(2-(benzo[b]thiophen-2-yl)pyridineiridium(III); Tris[2-(benzo[b]thiophen-2-yl)pyridinato-C3,N]iridium(III); 三(2-(苯并[b]噻吩-2-基)吡啶铱(III); 三[2-(苯并[b]噻吩-2-基)吡啶-C3,N]铱(III)

Database IDs

• CAS Number: 405289-74-9
• MDL Number: MFCD09842732
• PubChem SID: 162235117
• PubChem CID: 71306700

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.592288
• LogD (pH = 7.4): 8.596743
• Log P: 8.5968
• Molar Refractivity: 183.6174 cm^3
• Polarizability: 84.86937 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C
• Absorption Wavelength: λmax 324 nm
• Fluorescence: λex 330 nm; λem 595 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%
• OLED Device Performance: ITO/PEDOT:PSS/PVK/PFO:Ir(btpy)3 (5 wt%)/Al1• Color: red• Max. Luminance: 14.5 Cd/m2• Max. EQE: 0.043 %; ITO/PEDOT:PSS/PVK/PFO:Ir(btpy)3 (5 wt%)/Ca1• Color: red• Max. Luminance: 726.5 Cd/m2• Max. EQE: 2.32 %
• Linear Formula: Ir(C13H8NS)3

DETAILS

Sigma Aldrich - 680877

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