bis((1E,4E)-1,5-bis(3,5-dimethoxyphenyl)penta-1,4-dien-3-one) palladium

• ChemBase ID: 144613
• Molecular Formular: C42H44O10Pd
• Molecular Mass: 815.21276
• Monoisotopic Mass: 814.19693361
• SMILES: COc1cc(cc(c1)OC)/C=C/C(=O)/C=C/c1cc(cc(c1)OC)OC.COc1cc(cc(c1)OC)/C=C/C(=O)/C=C/c1cc(cc(c1)OC)OC.[Pd]
• Canonical SMILES: COc1cc(/C=C/C(=O)/C=C/c2cc(OC)cc(c2)OC)cc(c1)OC.COc1cc(/C=C/C(=O)/C=C/c2cc(OC)cc(c2)OC)cc(c1)OC.[Pd]
• InChI: InChI=1S/2C21H22O5.Pd/c2*1-23-18-9-15(10-19(13-18)24-2)5-7-17(22)8-6-16-11-20(25-3)14-21(12-16)26-4;/h2*5-14H,1-4H3;/b2*7-5+,8-6+
• InChIKey: RTGAJOPJZJDWAX-XVGSOSPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((1E,4E)-1,5-bis(3,5-dimethoxyphenyl)penta-1,4-dien-3-one) palladium
• IUPAC Traditional name: bis((1E,4E)-1,5-bis(3,5-dimethoxyphenyl)penta-1,4-dien-3-one) palladium
• Synonyms: Pd(dmdba)2; Bis(3,5,3′,5′-dimethoxydibenzylideneacetone)palladium(0); 双(3,5,3′,5′-二甲氧基二亚苄基丙酮)钯(0)

Database IDs

• CAS Number: 811862-77-8
• MDL Number: MFCD07369799
• PubChem SID: 24884251; 162238825
• PubChem CID: 16218023

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1944585
• LogD (pH = 7.4): 4.1944585
• Log P: 4.1944585
• Molar Refractivity: 102.88 cm^3
• Polarizability: 38.933193 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 170-178 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C42H44O10Pd

DETAILS

Sigma Aldrich - 656933

Packaging
1, 5 g in glass bottle