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Molecule
(Sp-4-2)-[1,1′-Bis[Bis(1-Methylethyl)Phosphino-Κp]Ferrocene]Dichloropalladium
CAS: 215788-65-1 · C22H36Cl2FeP2Pd
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 215788-65-1
- Molecular Formula
- C22H36Cl2FeP2Pd
- Molecular Mass
- 595.65 g/mol
Identifiers
CAS Registry Number
215788-65-1
SMILES
CC(C)P(c1ccc[cH-]1)C(C)C.CC(C)P(c1ccc[cH-]1)C(C)C.[Cl-].[Cl-].[Fe+2].[Pd+2]
InChI Key
RHVVTGGRURQJSR-UHFFFAOYSA-L
InChI
InChI=1S/2C11H18P.2ClH.Fe.Pd/c2*1-9(2)12(10(3)4)11-7-5-6-8-11;;;;/h2*5-10H,1-4H3;2*1H;;/q2*-1;;;2*+2/p-2
Names and Synonyms
- (Sp-4-2)-[1,1′-Bis[Bis(1-Methylethyl)Phosphino-Κp]Ferrocene]Dichloropalladium Synonym
- Palladium, [1,1′-bis[bis(1-methylethyl)phosphino-κP]ferrocene]dichloro-, (SP-4-2)- Synonym
- (SP-4-2)-[1,1′-Bis[bis(1-methylethyl)phosphino-κP]ferrocene]dichloropalladium Synonym
- Dichloro[Ferrocene-1,1′-diylbis(diisopropylphosphine-P)]palladium(II) Synonym
- (1,1′-Bis(diisopropylphosphino)ferrocene)dichloropalladium Synonym
- Dichloro(1,1′-bis(diisopropylphosphino)ferrocene)palladium Synonym
- 1,1′-Bis(di-isopropylphosphino)ferrocene palladium dichloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 595.65 g/mol | CAS Common Chemistry |
| 595.649 g/mol | RDKit | |
| 603.707 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-][Pd+2]1([Cl-])[P](C(C)C)(C(C)C)[C-]23[CH]4=[CH]5[CH]6=[CH]2[Fe+2]56789%1043[CH]=%11[CH]%10=[CH]9[C-]8([CH]%117)[P]1(C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/2C11H18P.2ClH.Fe.Pd/c2*1-9(2)12(10(3)4)11-7-5-6-8-11;;;;/h2*5-10H,1-4H3;2*1H;;/q2*-1;;;2*+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=RHVVTGGRURQJSR-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | (SP-4-2)-[1,1′-Bis[bis(1-methylethyl)phosphino-κP]ferrocene]dichloropalladium | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 0.662000000000003 | RDKit |
| 0.662 | RDKit | |
| Molar Refractivity | 117.72200000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| Exact Mass | 594.005353272 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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20
0 ppm
| 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 = 595.65 g/mol. Edit any field — others recompute live.
