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Molecule
Palladium, Tris[Μ-[(1,2-Η:4,5-Η)-(1E,4E)-1,5-Diphenyl-1,4-Pentadien-3-One]]Di-, Compd. With Trichloromethane (1:1)
CAS: 52522-40-4 · C52H43Cl3O3Pd2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 52522-40-4
- Molecular Formula
- C52H43Cl3O3Pd2
- Molecular Mass
- 1035.11 g/mol
Identifiers
CAS Registry Number
52522-40-4
SMILES
ClC(Cl)Cl.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.[Pd].[Pd]
InChI Key
LNAMMBFJMYMQTO-UHFFFAOYSA-N
InChI
InChI=1S/3C17H14O.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*1-14H;1H;;
Names and Synonyms
- Palladium, Tris[Μ-[(1,2-Η:4,5-Η)-(1E,4E)-1,5-Diphenyl-1,4-Pentadien-3-One]]Di-, Compd. With Trichloromethane (1:1) Synonym
- Palladium, tris[μ-[(1,2-η:4,5-η)-(1E,4E)-1,5-diphenyl-1,4-pentadien-3-one]]di-, compd. with trichloromethane (1:1) Synonym
- Palladium, tris[μ-[(1,2-η:4,5-η)-1,5-diphenyl-1,4-pentadien-3-one]]di-, (all-E)-, compd. with trichloromethane (1:1) Synonym
- 1,4-Pentadien-3-one, 1,5-diphenyl-, palladium complex, (E,E)- Synonym
- Methane, trichloro-, compd. with (all-E)-tris[μ-[(1,2-η:4,5-η)-1,5-diphenyl-1,4-pentadien-3-one]]dipalladium (1:1) Synonym
- Methane, trichloro-, compd. with tris[μ-[(1,2-η:4,5-η)-(1E,4E)-1,5-diphenyl-1,4-pentadien-3-one]]dipalladium (1:1) Synonym
- Tris(dibenzylideneacetone)dipalladium chloroform adduct Synonym
- Tris(dibenzylideneacetone)dipalladium(0) chloroform adduct Synonym
- Tris(dibenzylideneacetone)dipalladium-chloroform (1:1) Synonym
- Tris[μ-[(1,2-η:4,5-η)-(1E,4E)-1,5-diphenyl-1,4-pentadien-3-one]]dipalladium-trichloromethane Synonym
- Tris(dibenzylideneacetone)dipalladium chloroform Synonym
- Pd2(dba)3.CHCl3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1035.11 g/mol | CAS Common Chemistry |
| 1035.1120000000003 g/mol | RDKit | |
| 1035.112 g/mol | RDKit | |
| 1039.135 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.ClC(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/3C17H14O.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*1-14H;1H;; | CAS Common Chemistry |
| InChI Key | InChIKey=LNAMMBFJMYMQTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Palladium, tris[μ-[(1,2-η:4,5-η)-(1E,4E)-1,5-diphenyl-1,4-pentadien-3-one]]di-, compd. with trichloromethane (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 60 | 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 | 13.928299999999973 | RDKit |
| 13.9283 | RDKit | |
| Molar Refractivity | 249.22399999999936 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0192 | RDKit |
| 0.02 | chempirical lib | |
| Exact Mass | 1032.034750276 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 |
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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 = 1035.11 g/mol. Edit any field — others recompute live.
