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Molecule
(Sp-4-3)-[Dicyclohexyl(2′,6′-Dimethoxy[1,1′-Biphenyl]-2-Yl)Phosphine-Κp](Methanesulfonato-Κo)[2′-(Methylamino-Κn)[1,1′-Biphenyl]-2-Yl-Κc]Palladium
CAS: 1599466-87-1 · C40H50NO5PPdS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1599466-87-1
- Molecular Formula
- C40H50NO5PPdS
- Molecular Mass
- 794.30 g/mol
Identifiers
CAS Registry Number
1599466-87-1
SMILES
CNc1ccccc1-c1[c-]cccc1.COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.CS(=O)(=O)[O-].[Pd+2]
InChI Key
AWHJYVBFTFXWCQ-UHFFFAOYSA-M
InChI
InChI=1S/C26H35O2P.C13H12N.CH4O3S.Pd/c1-27-23-17-11-18-24(28-2)26(23)22-16-9-10-19-25(22)29(20-12-5-3-6-13-20)21-14-7-4-8-15-21;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h9-11,16-21H,3-8,12-15H2,1-2H3;2-7,9-10,14H,1H3;1H3,(H,2,3,4);/q;-1;;+2/p-1
Names and Synonyms
- (Sp-4-3)-[Dicyclohexyl(2′,6′-Dimethoxy[1,1′-Biphenyl]-2-Yl)Phosphine-Κp](Methanesulfonato-Κo)[2′-(Methylamino-Κn)[1,1′-Biphenyl]-2-Yl-Κc]Palladium Synonym
- Palladium, [dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine-κP](methanesulfonato-κO)[2′-(methylamino-κN)[1,1′-biphenyl]-2-yl-κC]-, (SP-4-3)- Synonym
- (SP-4-3)-[Dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine-κP](methanesulfonato-κO)[2′-(methylamino-κN)[1,1′-biphenyl]-2-yl-κC]palladium Synonym
- SPhos Pd G4 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 794.30 g/mol | CAS Common Chemistry |
| 794.3030000000001 g/mol | RDKit | |
| 794.303 g/mol | RDKit | |
| 798.328 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-][Pd+2]1([C-]=2C=CC=CC2C=3C=CC=CC3[NH]1C)[P](C4=CC=CC=C4C=5C(OC)=CC=CC5OC)(C6CCCCC6)C7CCCCC7)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H35O2P.C13H12N.CH4O3S.Pd/c1-27-23-17-11-18-24(28-2)26(23)22-16-9-10-19-25(22)29(20-12-5-3-6-13-20)21-14-7-4-8-15-21;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h9-11,16-21H,3-8,12-15H2,1-2H3;2-7,9-10,14H,1H3;1H3,(H,2,3,4);/q;-1;;+2/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=AWHJYVBFTFXWCQ-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | (SP-4-3)-[Dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine-κP](methanesulfonato-κO)[2′-(methylamino-κN)[1,1′-biphenyl]-2-yl-κC]palladium | CAS Common Chemistry |
| Heavy Atom Count | 49 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 87.69 Ų | RDKit |
| LogP | 9.49779 | RDKit |
| 9.4978 | RDKit | |
| 10.04 | chempirical lib | |
| Molar Refractivity | 201.16389999999933 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 793.2182173300001 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
180
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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 = 794.30 g/mol. Edit any field — others recompute live.
