Tris(dibenzylideneacetone)dipalladium

The Tris(dibenzylideneacetone)dipalladium, with the CAS registry number 51364-51-3, is also known as 1,4-Pentadien-3-one, 1,5-diphenyl-, palladium complex, (E,E)-. It belongs to the product categories of Catalysts for Organic Synthesis; Classes of Metal Compounds; Homogeneous Catalysts; Metal Complexes; Pd (Palladium) Compounds; Synthetic Organic Chemistry; Transition Metal Compounds; Catalysis and Inorganic Chemistry; Homogeneous Pd Catalysts; Palladium; Catalysts-Ligands. This chemical's molecular formula is C₅₁H₄₂O₃Pd₂ and molecular weight is 915.72. What's more, its systematic name is (1E,4E)-1,5-Diphenylpenta-1,4-dien-3-one - palladium (3:2). It should be sealed and stored in a cool and dry place. Moreover, it should be ensured that the workshop is well ventilated or equipped with exhaust devices. It is used as a catalyst for various coupling reactions.

Physical properties of Tris(dibenzylideneacetone)dipalladium are: (1)ACD/LogP: 4.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 2972; (6)ACD/BCF (pH 7.4): 2972; (7)ACD/KOC (pH 5.5): 10655; (8)ACD/KOC (pH 7.4): 10655; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 17.07 Å²; (13)Flash Point: 176.2 °C; (14)Enthalpy of Vaporization: 65.16 kJ/mol; (15)Boiling Point: 400.7 °C at 760 mmHg; (16)Vapour Pressure: 1.25E-06 mmHg at 25°C.

Preparation: this chemical can be prepared from dibenzylideneacetone and sodium tetrachloropalladate.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation and if swallowed. It is irritating to eyes. It has a limited evidence of a carcinogenic effect. When using it, you need wear suitable protective clothing and gloves and avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: [Pd].[Pd].O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2
(2)Std. 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+;;
(3)Std. InChIKey: CYPYTURSJDMMMP-WVCUSYJESA-N