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Molecule
Dichloro[1,1′-Bis(Diphenylphosphino)Ferrocene]Palladium(Ii) Dichloromethane Adduct
CAS: 95464-05-4 · C35H30Cl4FeP2Pd
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 95464-05-4
- Molecular Formula
- C35H30Cl4FeP2Pd
- Molecular Mass
- 816.65 g/mol
Identifiers
CAS Registry Number
95464-05-4
SMILES
ClCCl.[Cl-].[Cl-].[Fe+2].[Pd+2].c1ccc(P(c2ccccc2)c2ccc[cH-]2)cc1.c1ccc(P(c2ccccc2)c2ccc[cH-]2)cc1
InChI Key
SNRCKKQHDUIRIY-UHFFFAOYSA-L
InChI
InChI=1S/2C17H14P.CH2Cl2.2ClH.Fe.Pd/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;2-1-3;;;;/h2*1-14H;1H2;2*1H;;/q2*-1;;;;2*+2/p-2
Names and Synonyms
- Dichloro[1,1′-Bis(Diphenylphosphino)Ferrocene]Palladium(Ii) Dichloromethane Adduct Systematic Name
- Palladium, [1,1′-bis(diphenylphosphino-κP)ferrocene]dichloro-, (SP-4-2)-, compd. with dichloromethane (1:1) Synonym
- Palladium, [1,1′-bis(diphenylphosphino)ferrocene-P,P′]dichloro-, (SP-4-2)-, compd. with dichloromethane (1:1) Synonym
- Ferrocene, 1,1′-bis(diphenylphosphino)-, palladium complex Synonym
- Methane, dichloro-, compd. with (SP-4-2)-[1,1′-bis(diphenylphosphino)ferrocene-P,P′]dichloropalladium (1:1) Synonym
- Dichloro[1,1′-bis(diphenylphosphino)ferrocene]palladium(II) dichloromethane adduct Synonym
- (1,1′-Bis(diphenylphosphino)ferrocene)dichloropalladium-dichloromethane (1:1) Synonym
- [1,1′-Bis(diphenylphosphino)ferrocene]palladium(II) chloride dichloromethane adduct Synonym
- [1,1′-Bis(diphenylphosphino)ferrocene]palladium dichloride dichloromethane adduct Synonym
- [1,1′-Bis(diphenylphosphino)ferrocene]palladium dichloride methylene chloride adduct Synonym
- [1,1′-Bis(diphenylphosphino)ferrocene]dichloropalladium(II) dichloromethane complex Synonym
- PdCl2(dppf)·CH2Cl2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 816.65 g/mol | CAS Common Chemistry |
| 816.6500000000002 g/mol | RDKit | |
| 824.702 g/mol | chempirical lib | |
| Canonical SMILES | ClCCl.[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.CH2Cl2.2ClH.Fe.Pd/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;2-1-3;;;;/h2*1-14H;1H2;2*1H;;/q2*-1;;;;2*+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=SNRCKKQHDUIRIY-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Dichloro[1,1′-bis(diphenylphosphino)ferrocene]palladium(II) dichloromethane adduct | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.7519000000000047 | RDKit |
| 1.7519 | RDKit | |
| Molar Refractivity | 178.05499999999955 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0286 | RDKit |
| Exact Mass | 813.8961084399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 816.65 g/mol. Edit any field — others recompute live.
