tris(1,5-diphenylpenta-1,4-dien-3-one); tetrakis(dicyclohexyl[2-(2,6-dimethoxyphenyl)phenyl]phosphane); dipalladium

• ChemBase ID: 141475
• Molecular Formular: C155H182O11P4Pd2
• Molecular Mass: 2557.832024
• Monoisotopic Mass: 2555.07023516
• SMILES: COc1c(c(ccc1)OC)c1c(cccc1)P(C1CCCCC1)C1CCCCC1.COc1c(c(ccc1)OC)c1c(cccc1)P(C1CCCCC1)C1CCCCC1.COc1c(c(ccc1)OC)c1c(cccc1)P(C1CCCCC1)C1CCCCC1.COc1c(c(ccc1)OC)c1c(cccc1)P(C1CCCCC1)C1CCCCC1.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: O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.COc1cccc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)OC.COc1cccc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)OC.COc1cccc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)OC.COc1cccc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)OC.[Pd][Pd]
• InChI: InChI=1S/4C26H35O2P.3C17H14O.2Pd/c4*1-27-23-17-11-18-24(28-2)26(23)22-16-9-10-19-25(22)29(20-12-5-3-6-13-20)21-14-7-4-8-15-21;3*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;;/h4*9-11,16-21H,3-8,12-15H2,1-2H3;3*1-14H
• InChIKey: HGHLKXZFMABJGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(1,5-diphenylpenta-1,4-dien-3-one); tetrakis(dicyclohexyl[2-(2,6-dimethoxyphenyl)phenyl]phosphane); dipalladium
• IUPAC Traditional name: tris(dibenzylideneacetone); dipalladium; tetrakis(sphos)
• Synonyms: ChemDose™, Pd2(dba)3-S-Phos (Pd:P 1:2) impregnated tablets; ChemDose™, Tris[dibenzylideneacetone]dipalladium(0)-S-Phos (Pd:P 1:2) impregnated tablets; Tris[dibenzylideneacetone]dipalladium(0)-S-Phos (Pd:P 1:2), ChemDose™ tablets; ChemDose™，Pd2(dba)3-S-Phos (Pd:P 1:2) 浸渍片; ChemDose™，三[二亚苄基丙酮]二钯(0)-S-Phos (Pd:P 1:2) 浸渍片; 三[二亚苄基丙酮]二钯(0)-S-Phos (Pd:P 1:2)，ChemDose™ 片

Database IDs

• PubChem SID: 162235709
• PubChem CID: 71310638

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.0310125
• LogD (pH = 7.4): 6.242745
• Log P: 6.3074
• Molar Refractivity: 122.0603 cm^3
• Polarizability: 49.74943 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 36/37
• 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

Product Information

• Matrix: Magnesium aluminometasilicate base material

DETAILS

Sigma Aldrich - 694053

Packaging
10, 100 tablets in glass bottle
Legal Information
ChemDose is a trademark of Reaxa Ltd.