tris(1,5-diphenylpenta-1,4-dien-3-one) tetrafluoroboranuide tri-tert-butylphosphanium dipalladium

• ChemBase ID: 143076
• Molecular Formular: C63H69BF4O3PPd2
• Molecular Mass: 1204.8385338
• Monoisotopic Mass: 1203.30832298
• SMILES: [B-](F)(F)(F)F.CC([P+](C(C)(C)C)C(C)(C)C)(C)C.c1ccc(cc1)/C=C/C(=O)/C=C/c1ccccc1.c1ccc(cc1)/C=C/C(=O)/C=C/c1ccccc1.c1ccc(cc1)/C=C/C(=O)/C=C/c1ccccc1.[Pd].[Pd]
• Canonical SMILES: CC([P+](C(C)(C)C)C(C)(C)C)(C)C.F[B-](F)(F)F.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Pd].[Pd]
• InChI: InChI=1S/3C17H14O.C12H27P.BF4.2Pd/c3*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;1-10(2,3)13(11(4,5)6)12(7,8)9;2-1(3,4)5;;/h3*1-14H;1-9H3;;;/q;;;;-1;;/p+1
• InChIKey: UKLMAUWATJXUIK-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(1,5-diphenylpenta-1,4-dien-3-one) tetrafluoroboranuide tri-tert-butylphosphanium dipalladium
• IUPAC Traditional name: tris(dibenzylideneacetone) tri-tert-butylphosphanium dipalladium tetrafluoroborate
• Synonyms: Pd2(dba)3/tBu3PhBF4 mix (1:1.2); Tris(dibenzylideneacetone)dipalladium/tri-tert-butyl phosphonium tetrafluoroborate mixture (mole ratio: 1/1.2); Pd2(dba)3/tBu3PhBF4 混合物 (1:1.2); 三(二亚苄基丙酮)二钯/四氟硼酸三叔丁基膦混合物（摩尔比：1/1.2）

Database IDs

• MDL Number: MFCD16621451
• PubChem SID: 162237299
• PubChem CID: 71310864

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.825144
• LogD (pH = 7.4): 4.825144
• Log P: 4.825144
• Molar Refractivity: 77.0272 cm^3
• Polarizability: 28.964622 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Linear Formula: [(C17H14O3)3Pd2] / C12H28BF4P

DETAILS

Sigma Aldrich - 718246

Packaging
1 g in glass bottle