λ2-iron(2+) ion 3-(di-tert-butylphosphanyl)cyclopenta-2,4-dien-1-ide chloro(prop-2-en-1-yl)palladium pentaphenylcyclopenta-2,4-dien-1-ide

• ChemBase ID: 295071
• Molecular Formular: C51H52ClFePPd
• Molecular Mass: 893.650341
• Monoisotopic Mass: 892.18793947
• SMILES: c1(C2=C(C(=C(c3ccccc3)[C-]2c2ccccc2)c2ccccc2)c2ccccc2)ccccc1.C1=CC(=C[CH-]1)P(C(C)(C)C)C(C)(C)C.[Fe+2].C(C=C)[Pd]Cl
• Canonical SMILES: c1ccc(cc1)[C-]1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.CC(P(C(C)(C)C)C1=C[CH-]C=C1)(C)C.Cl[Pd]CC=C.[Fe+2]
• InChI: InChI=1S/C35H25.C13H22P.C3H5.ClH.Fe.Pd/c1-6-16-26(17-7-1)31-32(27-18-8-2-9-19-27)34(29-22-12-4-13-23-29)35(30-24-14-5-15-25-30)33(31)28-20-10-3-11-21-28;1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;1-3-2;;;/h1-25H;7-10H,1-6H3;3H,1-2H2;1H;;/q2*-1;;;+2;+1/p-1
• InChIKey: TZEAXNKJUCZXIX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-(di-tert-butylphosphanyl)cyclopenta-2,4-dien-1-ide chloro(prop-2-en-1-yl)palladium pentaphenylcyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-(di-tert-butylphosphanyl)cyclopenta-2,4-dien-1-ide chloro(prop-2-en-1-yl)palladium pentaphenylcyclopenta-2,4-dien-1-ide
• Synonyms: PdClAllyl(Qphos); Allyl(chloro)[1,2,3,4,5-pentaphenyl-1'-(di-tert-butylphosphino)ferrocene]palladium(II)

Database IDs

• CAS Number: 1248656-98-5
• PubChem SID: 180680602
• PubChem CID: 73994982

CALCULATED PROPERTIES

• Acid pKa: 9.584609
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.983381
• LogD (pH = 7.4): 8.980594
• Log P: 10.4093
• Molar Refractivity: 147.396 cm^3
• Polarizability: 64.53731 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Solid

Safety Information

• TSCA Listed: 否