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Molecule
Bis(Dibenzylideneacetone)Palladium
CAS: 32005-36-0 · C34H28O2Pd
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32005-36-0
- Molecular Formula
- C34H28O2Pd
- Molecular Mass
- 575.02 g/mol
Identifiers
CAS Registry Number
32005-36-0
SMILES
O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.[Pd]
InChI Key
UKSZBOKPHAQOMP-UHFFFAOYSA-N
InChI
InChI=1S/2C17H14O.Pd/c2*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;/h2*1-14H;
Names and Synonyms
- Bis(Dibenzylideneacetone)Palladium Common Name
- Palladium, bis[(1,2,4,5-η)-1,5-diphenyl-1,4-pentadien-3-one]- Synonym
- Palladium, bis(1,5-diphenyl-1,4-pentadien-3-one)- Synonym
- 1,4-Pentadien-3-one, 1,5-diphenyl-, palladium complex Synonym
- Bis[(1,2,4,5-η)-1,5-diphenyl-1,4-pentadien-3-one]palladium Synonym
- Bis(dibenzylideneacetone)palladium Synonym
- Bis(benzylideneacetone)palladium Synonym
- Bis(η4-Dibenzylideneacetone)palladium Synonym
- Bis(dibenzylideneacetonato)palladium Synonym
- bis[(1,2,4,5-η)-1,5-diphenyl-1,4-pentadien-3-one]palladium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 575.02 g/mol | CAS Common Chemistry |
| 575.0160000000002 g/mol | RDKit | |
| 575.016 g/mol | RDKit | |
| 577.032 g/mol | chempirical lib | |
| Canonical SMILES | O=C1[CH]2=[CH](C=3C=CC=CC3)[Pd]45672([CH](C=8C=CC=CC8)=[CH]14)[CH](C=9C=CC=CC9)=[CH]7C(=O)[CH]6=[CH]5C=%10C=CC=CC%10 | CAS Common Chemistry |
| InChI | InChI=1S/2C17H14O.Pd/c2*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;/h2*1-14H; | CAS Common Chemistry |
| InChI Key | InChIKey=UKSZBOKPHAQOMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis(dibenzylideneacetone)palladium | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 7.9621000000000075 | RDKit |
| 7.9621 | RDKit | |
| Molar Refractivity | 151.9179999999997 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 574.112416136 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
180
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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 = 575.02 g/mol. Edit any field — others recompute live.
