palladium(2+) ion [(2S,3S)-3-(diphenylphosphanyl)butan-2-yl]diphenylphosphane prop-2-en-1-ide perchlorate

• ChemBase ID: 137034
• Molecular Formular: C31H33ClO4P2Pd
• Molecular Mass: 673.411842
• Monoisotopic Mass: 672.05774648
• SMILES: C[C@@H]([C@H](C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.C=C[CH2-].[O-][Cl](=O)(=O)=O.[Pd+2]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.C[C@H](P(c1ccccc1)c1ccccc1)[C@@H](P(c1ccccc1)c1ccccc1)C.[CH2-]C=C.[Pd+2]
• InChI: InChI=1S/C28H28P2.C3H5.ClHO4.Pd/c1-23(29(25-15-7-3-8-16-25)26-17-9-4-10-18-26)24(2)30(27-19-11-5-12-20-27)28-21-13-6-14-22-28;1-3-2;2-1(3,4)5;/h3-24H,1-2H3;3H,1-2H2;(H,2,3,4,5);/q;-1;;+2/p-1/t23-,24-;;;/m0.../s1
• InChIKey: QJPJCJOUDRLJQU-HFYJLKHYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: palladium(2+) ion [(2S,3S)-3-(diphenylphosphanyl)butan-2-yl]diphenylphosphane prop-2-en-1-ide perchlorate
• IUPAC Traditional name: palladium(2+) ion chiraphos prop-2-en-1-ide perchlorate
• Synonyms: ([2S,3S]-Bis[Diphenylphosphino]butane) (η3-allyl) palladium(II) perchlorate; ([2S,3S]-双[二苯基膦]丁烷)(η3-烯丙基)高氯酸钯(II)

Database IDs

• CAS Number: 95070-72-7
• MDL Number: MFCD00075409
• PubChem SID: 162231300
• PubChem CID: 71310019

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.5686
• LogD (pH = 7.4): 7.5686
• Log P: 7.5686
• Molar Refractivity: 130.6148 cm^3
• Polarizability: 52.05793 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C31H33ClO4P2Pd