Back to Search
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
Names and Synonyms:
Dichloro[1,1′-Bis(Diphenylphosphino)Ferrocene]Palladium(Ii) Dichloromethane Adduct
Palladium, [1,1′-bis(diphenylphosphino-κP)ferrocene]dichloro-, (SP-4-2)-, compd. with dichloromethane (1:1)
Palladium, [1,1′-bis(diphenylphosphino)ferrocene-P,P′]dichloro-, (SP-4-2)-, compd. with dichloromethane (1:1)
Ferrocene, 1,1′-bis(diphenylphosphino)-, palladium complex
Methane, dichloro-, compd. with (SP-4-2)-[1,1′-bis(diphenylphosphino)ferrocene-P,P′]dichloropalladium (1:1)
Dichloro[1,1′-bis(diphenylphosphino)ferrocene]palladium(II) dichloromethane adduct
(1,1′-Bis(diphenylphosphino)ferrocene)dichloropalladium-dichloromethane (1:1)
[1,1′-Bis(diphenylphosphino)ferrocene]palladium(II) chloride dichloromethane adduct
[1,1′-Bis(diphenylphosphino)ferrocene]palladium dichloride dichloromethane adduct
[1,1′-Bis(diphenylphosphino)ferrocene]palladium dichloride methylene chloride adduct
[1,1′-Bis(diphenylphosphino)ferrocene]dichloropalladium(II) dichloromethane complex
PdCl2(dppf)·CH2Cl2
Identifiers:
SMILES:
ClCCl.[Cl-].[Cl-].[Fe+2].[Pd+2].c1ccc(P(c2ccccc2)c2ccc[cH-]2)cc1.c1ccc(P(c2ccccc2)c2ccc[cH-]2)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 816.65 g/mol | CAS Common Chemistry |
| 816.6500000000002 g/mol | RDKit | |
| 813.8961084399999 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 178.05499999999955 | RDKit |
