tetrakis(2-phenylpyridine); bis(chloroiridium)

• ChemBase ID: 142604
• Molecular Formular: C44H36Cl2Ir2N4
• Molecular Mass: 1076.12344
• Monoisotopic Mass: 1076.15755453
• SMILES: c1ccc(cc1)c1ccccn1.c1ccc(cc1)c1ccccn1.c1ccc(cc1)c1ccccn1.c1ccc(cc1)c1ccccn1.Cl[Ir].Cl[Ir]
• Canonical SMILES: c1ccc(cc1)c1ccccn1.c1ccc(cc1)c1ccccn1.c1ccc(cc1)c1ccccn1.c1ccc(cc1)c1ccccn1.Cl[Ir].Cl[Ir]
• InChI: InChI=1S/4C11H9N.2ClH.2Ir/c4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h4*1-9H;2*1H;;/q;;;;;;2*+1/p-2
• InChIKey: NARZJSRZFGZBIZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrakis(2-phenylpyridine); bis(chloroiridium)
• IUPAC Traditional name: tetrakis(2-phenylpyridine); bis(chloroiridium)
• Synonyms: [(ppy)2IrCl]2; Dichlorotetrakis(2-(2-pyridinyl)phenyl)diiridium(III); 二氯四(2-(2-吡啶基)苯基)二铱(III)

Database IDs

• CAS Number: 92220-65-0
• MDL Number: MFCD07784515
• PubChem SID: 24884350

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.754655
• LogD (pH = 7.4): 2.7882028
• Log P: 2.788649
• Molar Refractivity: 48.6653 cm^3
• Polarizability: 20.54631 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

• Empirical Formula (Hill Notation): C44H32Cl2Ir2N4

DETAILS

Sigma Aldrich - 658383

Application
Precursor for several OLED Iridium compounds. Has some use as a catalyst and in OLEDs.1
Packaging
100, 500 mg in glass bottle