Bis(dibenzylideneacetone)palladium
An aromatic ketone, C51H42O3Pd2, 915.734 g/mol. Appears in 240 documented reactions.
Identifiers
- Molecular formula
- C₅₁H₄₂O₃Pd₂
- Molecular weight
- 915.734 g/mol
- Exact mass
- 914.120367 g/mol
- IUPAC name
- tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
- O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.[Pd].[Pd]
- 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=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+;;
- CYPYTURSJDMMMP-WVCUSYJESA-N
Calculated properties
- Molecular weight
- 915.7 g/mol
- Exact mass
- 916.12077 Da
- Polar surface area
- 51.2 Ų
- Complexity
- 272
- H-bond donors
- 0
- H-bond acceptors
- 3
- logP
- 11.9419
- Topological polar surface area
- 51.21 Ų
- H-bond donors
- 0
- H-bond acceptors
- 3
- Rotatable bonds
- 12
- Molar refractivity
- 227.877 cm³/mol
- Fraction sp³ carbons
- 0
- QED drug-likeness
- 0.0908
What it is made of
Structure
- Heavy atoms, hydrogen excluded
- 56
- Total atoms, hydrogen included
- 98
- Rings
- 6
- Aromatic rings
- 6
- Stereocentres
- 0
- Formal charge
- 0
Functional groups
Ketone
Alkene
Aromatic ring
The molecule in three dimensions
The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.
Reactions it appears in
240 documented reactions involve Bis(dibenzylideneacetone)palladium, each with a written procedure and a source, and all of them are buchwald–hartwig amination. A few are shown.
Buchwald–Hartwig amination
Buchwald–Hartwig amination · as a catalyst
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Buchwald–Hartwig amination
Buchwald–Hartwig amination · as a catalyst
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Buchwald–Hartwig amination
Buchwald–Hartwig amination · as a catalyst
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Other names for it
The systematic name on this record is tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium).
The sources also call it RefChem:569045, Tris(dibenzylideneacetone)dipalladium(0), tris(dibenzylideneacetone)dipalladium, pd2(dba)3, Pd2dba3, MFCD00013310, Tris(Dibenzylideneacetone)dipalladium (0), Tris(dibezylideneacetone)dipalladium, TRIS DBA, tris(dibenzylideneacetone)dipalladium (o), TRIS(DIBENZYLIDENEACETONYL)BIS-PALLADIUM.
Structurally related
Seen alongside it in reaction records
Molecules that appear in the same recorded reactions as Bis(dibenzylideneacetone)palladium. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.
1,4-Dioxane
C₄H₈O₂, 88.106 g/mol.
1,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)
C₃₉H₃₂OP₂, 578.632 g/mol.
(1S,4S)-2-Boc-2,5-diazabicyclo[2.2.1]heptane
used as a reactant
C₁₀H₁₈N₂O₂, 198.266 g/mol.
(2R)-8-chloro-4-methyl-2-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine
used as a reactant
C₁₅H₁₅ClN₂O, 274.751 g/mol.
1,2-Dimethoxyethane
C₄H₁₀O₂, 90.122 g/mol.
1,4-Dibromobenzene
used as a reactant
C₆H₄Br₂, 235.906 g/mol.
Where these values came from
reference compound database9811564
chemistry engine
What this page does not claim
Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.
Where to next
More molecules under B
The rest of this shelf, a hundred names at a time.
Molar mass calculator
Work with C51H42O3Pd2 in a calculation, with every element's contribution shown.
Molarity calculator
Grams of Bis(dibenzylideneacetone)palladium for a volume and a concentration, or the concentration a mass gives.
Open in ReactionLens
The full record in the workstation: every atom, every bond, and the reactions it appears in.