Palladium, tris[mu-[(1,2-eta:4,5-eta)-(1E,4E)-1,5-diphenyl-1,4-pentadien-3-one]]di-, compd. with trichloromethane (1:1)

HCID 11029508CAS 52522-40-4

Substructure search Find similar structures

Basic information

Standard SMILES: ClC(Cl)Cl.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]
InChIKey: LNAMMBFJMYMQTO-FNEBRGMMSA-N
Molecular formula: C52H43Cl3O3Pd2
Average molar mass: 1,035.1 g/mol
Monoisotopic mass: 1,032.03475028

Names & identifiers

Preferred name: Palladium, tris[mu-[(1,2-eta:4,5-eta)-(1E,4E)-1,5-diphenyl-1,4-pentadien-3-one]]di-, compd. with trichloromethane (1:1)
IUPAC: chloroform;tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
English name: Tris(dibenzylideneacetone)dipalladium-chloroform adduct
Molecular formula: C52H31Cl3O3Pd2
Molecular weight: 1023.01

Names & synonyms

52522-40-4DTXSID40452403Palladium, tris[mu-[(1,2-eta:4,5-eta)-(1E,4E)-1,5-diphenyl-1,4-pentadien-3-one]]di-, compd. with trichloromethane (1:1)Palladium, tris(mu-((1,2-eta:4,5-eta)-(1E,4E)-1,5-diphenyl-1,4-pentadien-3-one))di-, compd. with trichloromethane (1:1)RefChem:367839DTXCID30403222tris (dibenzylideneaceton)dipalladum (O) chloroform adduct610-856-2Tris(dibenylideneacetone)dipalladium-chloroformMFCD00075479tris(dibenzylideneacetone)dipalladium-chloroformchloroform;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium

Show more names

Pd2dba3.CHCl3TRIS(DIBENZYLIDENEACETONE)DIPALLADIUM CHLOROFORM COMPLEXTris(dibenzylideneacetone)dipalladium(0)-chloroformTris DBATRIS(DIBENZYLIDENEACETONE)DIPALLADIUM(0) CHLOROFORM ADDUCTPd2(bda)3 CHCl3TRIS(DIBENZYLIDENEACETONE)(CHLOROFORM)-DI-PALLADIUM(0)chloroform,(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one,palladiumadium-chL

C52H43Cl3O3Pd2LNAMMBFJMYMQTO-FNEBRGMMSA-NPd2dba3 CHCl3Pd2 dba3 CHCl3Pd2(dba)3CHCl3Pd2(dba)3 chloroformPd2(dba)3.CHCl3Pd2 (dba) 3 CHCl3

Database identifiers

CAS: 52522-40-4
PubChem CID: 11029508
DTXSID: DTXSID40452403
EC Number: 610-856-2

Properties

Computed structural properties

Topological polar surface area: 51.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 12
Heavy atoms: 60
Formal charge: 0
Complexity: 280

Physicochemical properties

Melting point: 131 · 131-135 °C(lit.)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Crystalline Powder
color: Purple to black
Water Solubility: Soluble in organic solvents. Insoluble in water.
Sensitive: Air & Moisture Sensitive
InChI: InChI=1S/3C17H10O.CHCl3.2Pd/c3*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;2-1(3)4;;/h3*1-10H;1H;;
InChIKey: NLYJPAJWGANOKG-CXKPDERJSA-N
SMILES: C(Cl)(Cl)Cl.O=C1C2=C(C3C=CC=CC=3)[Pd]3452C(C2C=CC=CC=2)=C3C(=O)C2=C(C3C=CC=CC=3)[Pd]362(C(C2C=CC=CC=2)=C3C(=O)C4=C5C2C=CC=CC=2)C(C2C=CC=CC=2)=C16
UNSPSC Code: 12161600 · 12161600
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Warning
Hazard statements: 302 · H302-H315-H351
Precautionary statements: 201 · P201-P202-P264-P301+P312-P302+P352-P308+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-38-40-48/20/22-36/37/38
Safety Statements: 36 · 36/37-37/39-26
WGK Germany: 3 · 3
TSCA: No
HS Code: 28439000 · 28439000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralCarc · Acute Tox. 4 OralCarc. 2Skin Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (94%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P264, P270, P280, P301+P317, P302+P352, P318, P319, P321, P330, P332+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (94%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: No
hs_code: 28439000
risk_code: 22-38-40-48/20/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS08
hazard_code: Xn,Xi
safety_code: 36/37-37/39-26
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H351
Hazard Classifications: Acute Tox. 4 OralCarc. 2Skin Irrit. 2
Precautionary statements: P201-P202-P264-P301+P312-P302+P352-P308+P313

Chemistry & industry

Applications · 3 items

Usessuzuki reaction

UsesTris(dibenzylideneacetone)dipalladium(0)-chloroform adduct is a catalyst that is used in the preparation of anticancer activity of amino vinylindoles via palladium catalyzed coupling of hydrazone, haloindoles and amines.

General DescriptionTris(dibenzylideneacetone)dipalladium(0)-chloroform adduct (Pd2dba3·CHCl3) is reported to serve as effective precatalysts, or precursors to the active Pd(0) catalyst.