λ2-iron(2+) ion λ1-rhodium(1+) ion (1Z,5Z)-cycloocta-1,5-diene bis(3-[bis(propan-2-yl)phosphanyl]cyclopenta-2,4-dien-1-ide) tetrafluoroboranuide

• ChemBase ID: 297338
• Molecular Formular: C30H48BF4FeP2Rh
• Molecular Mass: 716.2047548
• Monoisotopic Mass: 716.16648458
• SMILES: CC(P(C1=C[CH-]C=C1)C(C)C)C.P(C(C)C)(C1=C[CH-]C=C1)C(C)C.[Rh+].[Fe+2].[B-](F)(F)(F)F.C1=CCCC=CCC1
• Canonical SMILES: C1CC=CCCC=C1.F[B-](F)(F)F.CC(P(C1=C[CH-]C=C1)C(C)C)C.CC(P(C1=C[CH-]C=C1)C(C)C)C.[Fe+2].[Rh+]
• InChI: InChI=1S/2C11H18P.C8H12.BF4.Fe.Rh/c2*1-9(2)12(10(3)4)11-7-5-6-8-11;1-2-4-6-8-7-5-3-1;2-1(3,4)5;;/h2*5-10H,1-4H3;1-2,7-8H,3-6H2;;;/q2*-1;;-1;+2;+1/b;;2-1-,8-7-
• InChIKey: GKFMMQUOKHZRIF-ISVFTUMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion λ^1-rhodium(1+) ion (1Z,5Z)-cycloocta-1,5-diene bis(3-[bis(propan-2-yl)phosphanyl]cyclopenta-2,4-dien-1-ide) tetrafluoroboranuide
• IUPAC Traditional name: λ^2-iron(2+) ion λ^1-rhodium(1+) ion 1,5-cyclooctadiene, (Z,Z)- bis(3-(diisopropylphosphanyl)cyclopenta-2,4-dien-1-ide) tetrafluoroborate
• Synonyms: [1,1'-Bis(diisopropylphosphino)ferrocene](1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; [Rh COD DiPFc]BF4

Database IDs

• CAS Number: 255064-36-9
• MDL Number: MFCD02684572
• PubChem SID: 180682869
• PubChem CID: 73995185

CALCULATED PROPERTIES

• Acid pKa: 15.972416
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.794616
• LogD (pH = 7.4): 1.8679593
• Log P: 3.6708
• Molar Refractivity: 55.9611 cm^3
• Polarizability: 22.514492 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: Rh 14.4%