λ2-iron(2+) ion bis(3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide) tetrakis(methanidylidyneoxidanium) tungsten

• ChemBase ID: 144774
• Molecular Formular: C38H28FeO4P2W
• Molecular Mass: 850.259042
• Monoisotopic Mass: 850.03215114
• SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(cc1)P(c1ccccc1)C1=C[CH-]C=C1.c1ccc(cc1)P(c1ccccc1)C1=C[CH-]C=C1.[Fe+2].[W]
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)C1=C[CH-]C=C1.c1ccc(cc1)P(c1ccccc1)C1=C[CH-]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe+2].[W]
• InChI: InChI=1S/2C17H14P.4CO.Fe.W/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;4*1-2;;/h2*1-14H;;;;;;/q2*-1;;;;;+2
• InChIKey: AYBOTBJNODNGIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide) tetrakis(methanidylidyneoxidanium) tungsten
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide) tetrakis(carbon monoxide) tungsten
• Synonyms: W(dppf)(CO)4; [1,1′-Bis(diphenylphosphino)ferrocene]tetracarbonyltungsten(0); [1,1′-双(二苯基膦)二茂铁]四羰基钨(0)

Database IDs

• CAS Number: 67292-26-6
• MDL Number: MFCD03427160
• PubChem SID: 24879172; 162238986
• PubChem CID: 71311122

CALCULATED PROPERTIES

• Acid pKa: 13.124334
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7805
• LogD (pH = 7.4): 3.7804992
• Log P: 5.308
• Molar Refractivity: 77.2799 cm^3
• Polarizability: 30.728716 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 220 °C (dec.)(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: (CO)4W(P(C6H5)2C5H4)2Fe

DETAILS

Sigma Aldrich - 555126

Packaging
1 g in glass bottle