bis(dichloroiridiumylium); bis(pentamethylcyclopenta-2,4-dien-1-ide)

• ChemBase ID: 145752
• Molecular Formular: C20H30Cl4Ir2
• Molecular Mass: 796.6982
• Monoisotopic Mass: 796.03601368
• SMILES: Cl[Ir+]Cl.Cl[Ir+]Cl.CC1=C([C-](C(=C1C)C)C)C.CC1=C([C-](C(=C1C)C)C)C
• Canonical SMILES: C[C-]1C(=C(C(=C1C)C)C)C.C[C-]1C(=C(C(=C1C)C)C)C.Cl[Ir+]Cl.Cl[Ir+]Cl
• InChI: InChI=1S/2C10H15.4ClH.2Ir/c2*1-6-7(2)9(4)10(5)8(6)3;;;;;;/h2*1-5H3;4*1H;;/q2*-1;;;;;2*+3/p-4
• InChIKey: MMAGMBCAIFVRGJ-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(dichloroiridiumylium); bis(pentamethylcyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: bis(dichloroiridiumylium); bis(pentamethylcyclopenta-2,4-dien-1-ide)
• Synonyms: Pentamethylcyclopentadienyliridium(III) chloride,dimer; 二氯(五甲基环戊二烯基)合铱(III)二聚体

Database IDs

• CAS Number: 12354-84-6
• MDL Number: MFCD00075435
• PubChem SID: 162239954; 24861924
• PubChem CID: 71311186

CALCULATED PROPERTIES

• Acid pKa: 16.574366
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7594643
• LogD (pH = 7.4): 2.7594643
• Log P: 4.3233
• Molar Refractivity: 46.921 cm^3
• Polarizability: 17.660542 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C20H30Cl4Ir2

DETAILS

Sigma Aldrich - 357537

Packaging
100, 500 mg in glass bottle