tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one) dipalladium

• ChemBase ID: 70002
• Molecular Formular: C51H42O3Pd2
• Molecular Mass: 915.71738
• Monoisotopic Mass: 914.1203672
• SMILES: C(=C\c1ccccc1)/C(=O)/C=C/c1ccccc1.C(=C\c1ccccc1)/C(=O)/C=C/c1ccccc1.C(=C\c1ccccc1)/C(=O)/C=C/c1ccccc1.[Pd].[Pd]
• Canonical SMILES: 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.2Pd/c3*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;;/h3*1-14H;;/b3*13-11+,14-12+
• InChIKey: CYPYTURSJDMMMP-WVCUSYJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one) dipalladium; tris(1,5-diphenylpenta-1,4-dien-3-one) dipalladium
• IUPAC Traditional name: tris(dibenzylideneacetone) dipalladium
• Synonyms: Tris(dibenzylideneacetone)dipalladium; Tris[dibenzylideneacetone]dipalladium(0)impregnated tablets; ChemDose™, Tris[dibenzylideneacetone]dipalladium(0) impregnated tablets; Tris[dibenzylideneacetone]dipalladium(0), ChemDose™ tablets; Pd2(dba)3; Pd2dba3; Tris(dibenzylideneacetone)dipalladium(0); ChemDose™，三[二亚苄基丙酮]二钯(0) 浸渍片; 三[二亚苄基丙酮]二钯(0)，ChemDose™ 片; 三(二亚苄基丙酮)二钯(0)

Database IDs

• CAS Number: 51364-51-3
• MDL Number: MFCD00013310
• PubChem SID: 24859746; 162035727
• PubChem CID: 9811564

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: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 152-155 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2; 3
• Risk Statements: 40
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Matrix: Magnesium aluminometasilicate base material
• Linear Formula: (C6H5CH=CHCOCH=CHC6H5)3Pd2

DETAILS

Sigma Aldrich - 683345

Application
Umicore Precatalysts for Asymmetric and Cross-Coupling CatalysisCatalyst for C-C and C-N bond formation especially Suzuki, Heck coupling reaction
Application Guide for Palladium Catalyzed Cross-Coupling ReactionsReactant involved in:
• Synthesis of nanosized palladium phosphides upon interaction with white phosphorous1
• Preparation of palladium triphenylphosphine carbonyl cluster complexes2
• Precursor for synthesis of functionalized multiwalled carbon nanotube-palladium complexes used as catalysts for Heck coupling reactions3
• Selective carbon-sulfur bond formation via addition of S-S and S-H bonds to alkynes4Catalyst for:
• Suzuki cross-coupling reactions5
• PCN- and PCS-pincer palladium complex catalyzed tandem allylation6
Packaging
5 g in glass bottle
500 mg in glass bottle
Legal Information
Product of Umicore

Sigma Aldrich - 685135

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Legal Information
ChemDose is a trademark of Reaxa Ltd.

Sigma Aldrich - 328774

Packaging
1, 5, 25, 50, 100 g in glass bottle
500 mg in glass bottle
Application

• Catalyst for Suzuki coupling of aryl chlorides (eq. 1)
• Catalyst for Heck coupling of aryl chlorides (eq. 2)
• Catalyst for arylation of ketones (eq. 3)
• Catalyst for Buchwald-Hartwig amination of aryl halides (eq. 4)
• Catalyst for fluorination of allylic chlorides (eq. 5)
• Catalyst for β-arylation of carboxylic esters (eq. 6)
• Catalyst for carbonylation of 1,1-dichloro-1-alkenes (eq. 7)
• Catalyst for conversion of aryl and vinyl triflates to aryl and vinyl halides (eq. 8)
Application Guide for Palladium Catalyzed Cross-Coupling ReactionsReactant involved in:
• Synthesis of nanosized palladium phosphides upon interaction with white phosphorous1
• Preparation of palladium triphenylphosphine carbonyl cluster complexes2
• Precursor for synthesis of functionalized multiwalled carbon nanotube-palladium complexes used as catalysts for Heck coupling reactions3
• Selective carbon-sulfur bond formation via addition of S-S and S-H bonds to alkynes4Catalyst for:
• Suzuki cross-coupling reactions5
• PCN- and PCS-pincer palladium complex catalyzed tandem allylation6