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

• ChemBase ID: 144804
• Molecular Formular: C38H28CrFeO4P2
• Molecular Mass: 718.415142
• Monoisotopic Mass: 718.02172764
• 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.[Cr].[Fe+2]
• 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+].[Cr].[Fe+2]
• InChI: InChI=1S/2C17H14P.4CO.Cr.Fe/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: IBVKDGVVVDMGMK-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) chromium
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide) tetrakis(carbon monoxide) chromium
• Synonyms: Cr(dppf)(CO)4; [1,1′-Bis(diphenylphosphino)ferrocene]tetracarbonylchromium(0); [1,1′-双(二苯基膦)二茂铁]四羰基铬(0)

Database IDs

• CAS Number: 67292-31-3
• MDL Number: MFCD03427158
• PubChem SID: 162239016; 24879169
• PubChem CID: 71311125

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: 136-139 °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

• Linear Formula: (CO)4Cr(P(C6H5)2C5H4)2Fe

DETAILS

Sigma Aldrich - 555096

Packaging
1, 5 g in glass bottle
Application
Investigations into the properties of bidentate P,P- and P,N-donor ligands1