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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
Names and Synonyms:
Palladium, [1,1′-Bis(Diphenylphosphino-Κp)Ferrocene]Dichloro-, (Sp-4-2)-, Compd. With 2-Propanone (1:1)
Palladium, [1,1′-bis(diphenylphosphino-κP)ferrocene]dichloro-, (SP-4-2)-, compd. with 2-propanone (1:1)
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 789.80 g/mol | CAS Common Chemistry |
| 789.7970000000003 g/mol | RDKit | |
| 787.9846178280001 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 177.8369999999995 | RDKit |
