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Molecule
Palladium, [1,1′-Bis(Diphenylphosphino-Κp)Ferrocene]Dichloro-, (Sp-4-2)-, Compd. With 2-Propanone (1:1)
CAS: 851232-71-8 · C37H34Cl2FeOP2Pd
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 851232-71-8
- Molecular Formula
- C37H34Cl2FeOP2Pd
- Molecular Mass
- 789.80 g/mol
Identifiers
CAS Registry Number
851232-71-8
SMILES
CC(C)=O.[Cl-].[Cl-].[Fe+2].[Pd+2].c1ccc(P(c2ccccc2)c2ccc[cH-]2)cc1.c1ccc(P(c2ccccc2)c2ccc[cH-]2)cc1
InChI Key
GEBDYEZLKPWQFE-UHFFFAOYSA-L
InChI
InChI=1S/2C17H14P.C3H6O.2ClH.Fe.Pd/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-3(2)4;;;;/h2*1-14H;1-2H3;2*1H;;/q2*-1;;;;2*+2/p-2
Names and Synonyms
- Palladium, [1,1′-Bis(Diphenylphosphino-Κp)Ferrocene]Dichloro-, (Sp-4-2)-, Compd. With 2-Propanone (1:1) Systematic Name
- Palladium, [1,1′-bis(diphenylphosphino-κP)ferrocene]dichloro-, (SP-4-2)-, compd. with 2-propanone (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 789.80 g/mol | CAS Common Chemistry |
| 789.7970000000003 g/mol | RDKit | |
| 789.797 g/mol | RDKit | |
| 797.855 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C)C.[Cl-][Pd+2]1([Cl-])[P](C=2C=CC=CC2)(C=3C=CC=CC3)[C-]45[CH]6=[CH]7[CH]8=[CH]4[Fe+2]789%10%11%1265[CH]=%13[CH]%12=[CH]%11[C-]%10([CH]%139)[P]1(C=%14C=CC=CC%14)C=%15C=CC=CC%15 | CAS Common Chemistry |
| InChI | InChI=1S/2C17H14P.C3H6O.2ClH.Fe.Pd/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-3(2)4;;;;/h2*1-14H;1-2H3;2*1H;;/q2*-1;;;;2*+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=GEBDYEZLKPWQFE-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Palladium, [1,1′-bis(diphenylphosphino-κP)ferrocene]dichloro-, (SP-4-2)-, compd. with 2-propanone (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.9257000000000062 | RDKit |
| 0.9257 | RDKit | |
| Molar Refractivity | 177.8369999999995 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0541 | RDKit |
| Exact Mass | 787.9846178280001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 789.80 g/mol. Edit any field — others recompute live.
