bis(λ2-iron(2+) ion) bis[di-tert-butyl(cyclopenta-1,4-dien-3-id-1-yl)phosphaniumyl]palladiumdiuide bis(pentaphenylcyclopenta-2,4-dien-1-ide)

• ChemBase ID: 295083
• Molecular Formular: C96H94Fe2P2Pd
• Molecular Mass: 1527.831082
• Monoisotopic Mass: 1526.45643727
• SMILES: C1(=C(C(=C([C-]1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[P+](C1=C[CH-]C=C1)(C(C)(C)C)(C(C)(C)C)[Pd-2][P+](C1=C[CH-]C=C1)(C(C)(C)C)C(C)(C)C.C1(=C(C(=C([C-]1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[Fe+2].[Fe+2]
• Canonical SMILES: c1ccc(cc1)[C-]1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1ccc(cc1)[C-]1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.CC([P+](C(C)(C)C)(C1=C[CH-]C=C1)[Pd-2][P+](C(C)(C)C)(C(C)(C)C)C1=C[CH-]C=C1)(C)C.[Fe+2].[Fe+2]
• InChI: InChI=1S/2C35H25.2C13H22P.2Fe.Pd/c2*1-6-16-26(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;2*1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;;;/h2*1-25H;2*7-10H,1-6H3;;;/q4*-1;2*+2
• InChIKey: SYGXGFAQQKDRGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(λ^2-iron(2+) ion) bis[di-tert-butyl(cyclopenta-1,4-dien-3-id-1-yl)phosphaniumyl]palladiumdiuide bis(pentaphenylcyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: bis(λ^2-iron(2+) ion) bis[di-tert-butyl(cyclopenta-1,4-dien-3-id-1-yl)phosphaniumyl]palladiumdiuide bis(pentaphenylcyclopenta-2,4-dien-1-ide)
• Synonyms: Pd(Qhos){2}; Bis[1,2,3,4,5-pentaphenyl-1'-(di-tert-butylphosphino)ferrocene]palladium(0)

Database IDs

• CAS Number: 565441-56-7
• PubChem SID: 180680614
• PubChem CID: 73994987

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: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline solid

Safety Information

• TSCA Listed: 否

Product Information

• Purity: Pd 7%