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

• ChemBase ID: 144805
• Molecular Formular: C38H28FeMoO4P2
• Molecular Mass: 762.379042
• Monoisotopic Mass: 763.98662814
• 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].[Mo]
• 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].[Mo]
• InChI: InChI=1S/2C17H14P.4CO.Fe.Mo/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: ZHNSVORDFDTSPT-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) molybdenum
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide) tetrakis(carbon monoxide) molybdenum
• Synonyms: Mo(dppf)(CO)4; [1,1′-Bis(diphenylphosphino)ferrocene]tetracarbonylmolybdenum(0); [1,1'-双(二苯基膦)二茂铁]四羰基钼(0)

Database IDs

• CAS Number: 67292-28-8
• MDL Number: MFCD03427159
• PubChem SID: 24879171; 162239017
• PubChem CID: 71311126

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: 256 °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: 96%
• Linear Formula: (CO)4Mo(P(C6H5)2C5H4)2Fe

DETAILS

Sigma Aldrich - 555118

Packaging
1, 5 g in glass bottle