tungsten(2+) ion bis(3-(propan-2-yl)cyclopenta-2,4-dien-1-ide)

• ChemBase ID: 145158
• Molecular Formular: C16H22W
• Molecular Mass: 398.18588
• Monoisotopic Mass: 398.1230817
• SMILES: CC(C)C1=C[CH-]C=C1.CC(C)C1=C[CH-]C=C1.[W+2]
• Canonical SMILES: CC(C1=C[CH-]C=C1)C.CC(C1=C[CH-]C=C1)C.[W+2]
• InChI: InChI=1S/2C8H11.W/c2*1-7(2)8-5-3-4-6-8;/h2*3-7H,1-2H3;/q2*-1;+2
• InChIKey: VYZSLXUNPJIMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tungsten(2+) ion bis(3-(propan-2-yl)cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: tungsten(2+) ion bis(3-isopropylcyclopenta-2,4-dien-1-ide)
• Synonyms: Bis(isopropylcyclopentadienyl)tungsten(IV) dihydride; 双(异丙基环戊二烯)二氢化钨(IV)

Database IDs

• CAS Number: 64561-25-7
• MDL Number: MFCD04126431
• PubChem SID: 24873641; 162239368
• PubChem CID: 71311144

CALCULATED PROPERTIES

• Acid pKa: 16.074406
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.473949
• LogD (pH = 7.4): 2.473949
• Log P: 3.442
• Molar Refractivity: 35.9058 cm^3
• Polarizability: 14.2340975 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 230 °C(lit.)
• Flash Point: 199.4 °F; 93 °C
• Refractive Index: n20/D 1.6(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Linear Formula: (C5H4CH(CH3)2)2WH2

DETAILS

Sigma Aldrich - 512559

Packaging
2.5 g in ampule