λ2-iron(2+) ion 3-[(1R)-1-(di-tert-butylphosphanyl)ethyl]-4-(dicyclohexylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide dichloropalladium

• ChemBase ID: 143631
• Molecular Formular: C32H52Cl2FeP2Pd
• Molecular Mass: 731.873802
• Monoisotopic Mass: 730.13055378
• SMILES: C[C@H](C1=C[CH-]C=C1P(C1CCCCC1)C1CCCCC1)P(C(C)(C)C)C(C)(C)C.C1=C[CH-]C=C1.Cl[Pd]Cl.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.C[C@@H](P(C(C)(C)C)C(C)(C)C)C1=C[CH-]C=C1P(C1CCCCC1)C1CCCCC1.Cl[Pd]Cl.[Fe+2]
• InChI: InChI=1S/C27H47P2.C5H5.2ClH.Fe.Pd/c1-21(29(26(2,3)4)27(5,6)7)24-19-14-20-25(24)28(22-15-10-8-11-16-22)23-17-12-9-13-18-23;1-2-4-5-3-1;;;;/h14,19-23H,8-13,15-18H2,1-7H3;1-5H;2*1H;;/q2*-1;;;2*+2/p-2/t21-;;;;;/m1...../s1
• InChIKey: XAYLYDUFNJVBCE-RPDSBUJNSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(1R)-1-(di-tert-butylphosphanyl)ethyl]-4-(dicyclohexylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide dichloropalladium
• IUPAC Traditional name: λ^2-iron(2+) ion 3-[(1R)-1-(di-tert-butylphosphanyl)ethyl]-4-(dicyclohexylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopentadienide palladium chloride
• Synonyms: (R)-1-[(SP)-2-(Dicyclohexylphosphino)ferrocenyl]ethyldi-tert-butylphosphine palladium(II) dichloride; (SP-4-3)-[(2R)-1-[(1R)-1-[Bis(1,1-dimethylethyl)phosphino-?P]ethyl]-2-(dicyclohexylphosphino-?P)ferrocene]dichloropalladium (acc to CAS); Josiphos SK-K319-1a

Database IDs

• CAS Number: 854019-82-2
• MDL Number: MFCD19105638
• PubChem SID: 162237849
• PubChem CID: 71311008

CALCULATED PROPERTIES

• Acid pKa: 15.842256
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.17732
• LogD (pH = 7.4): 5.1762257
• Log P: 7.3403
• Molar Refractivity: 137.2903 cm^3
• Polarizability: 53.263836 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥97%
• Optical Purity: ee: ≥99%
• Empirical Formula (Hill Notation): C32H52Cl2FeP2Pd

DETAILS

Sigma Aldrich - 779296

General description
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