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Molecule
Tris(Dibenzylideneacetone)Dipalladium
CAS: 52409-22-0 · C51H42O3Pd2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52409-22-0
- Molecular Formula
- C51H42O3Pd2
- Molecular Mass
- 915.73 g/mol
Identifiers
CAS Registry Number
52409-22-0
SMILES
O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.[Pd].[Pd]
InChI Key
CYPYTURSJDMMMP-UHFFFAOYSA-N
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;;
Names and Synonyms
- Tris(Dibenzylideneacetone)Dipalladium Common Name
- Palladium, tris[μ-[(1,2-η:4,5-η)-(1E,4E)-1,5-diphenyl-1,4-pentadien-3-one]]di- Synonym
- Palladium, tris[μ-[(1,2-η:4,5-η)-1,5-diphenyl-1,4-pentadien-3-one]]di-, (all-E)- Synonym
- 1,4-Pentadien-3-one, 1,5-diphenyl-, palladium complex, (E,E)- Synonym
- Tris[μ-[(1,2-η:4,5-η)-(1E,4E)-1,5-diphenyl-1,4-pentadien-3-one]]dipalladium Synonym
- Tris(dibenzylideneacetone)dipalladium Synonym
- Pd2(DBA)3 Synonym
- tris[μ-[(1,2-η:4,5-η)-(1E,4E)-1,5-diphenyl-1,4-pentadien-3-one]]dipalladium [Pd2(dba)3] Synonym
- Tris(dibenzylideneacetonyl)bis-palladium Synonym
- Tris[(1E,4E)-1,5-diphenyl-1,4-pentadien-3-one]dipalladium Synonym
- Tris[dibenzylideneacetone]dipalladium (DBA palladium) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 915.73 g/mol | CAS Common Chemistry |
| 915.7340000000002 g/mol | RDKit | |
| 915.734 g/mol | RDKit | |
| 919.766 g/mol | chempirical lib | |
| Canonical SMILES | O=C1[CH]2=[CH](C=3C=CC=CC3)[Pd]4562[CH](C=7C=CC=CC7)=[CH]6C(=O)[CH]8=[CH](C=9C=CC=CC9)[Pd]%10%118([CH](C=%12C=CC=CC%12)=[CH]1%10)[CH](C=%13C=CC=CC%13)=[CH]%11C(=O)[CH]5=[CH]4C=%14C=CC=CC%14 | CAS Common Chemistry |
| 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;; | CAS Common Chemistry |
| InChI Key | InChIKey=CYPYTURSJDMMMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-122 °C | CAS Common Chemistry |
| Name | Tris(dibenzylideneacetone)dipalladium | CAS Common Chemistry |
| Heavy Atom Count | 56 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 51.21 Ų | RDKit |
| LogP | 11.941899999999984 | RDKit |
| 11.9419 | RDKit | |
| Molar Refractivity | 227.87699999999938 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 914.1203672040001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 915.73 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C51H42O3Pd2.
