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[2′-(Amino-Κn)[1,1′-Biphenyl]-2-Yl-Κc][Dicyclohexyl(2′,6′-Dimethoxy[1,1′-Biphenyl]-2-Yl)Phosphine-Κp](Methanesulfonato-Κo)Palladium
CAS: 1445085-82-4 | C39H48NO5PPdS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1445085-82-4
Molecular Formula:
C39H48NO5PPdS
Molecular Mass:
780.28 g/mol
Names and Synonyms:
[2′-(Amino-Κn)[1,1′-Biphenyl]-2-Yl-Κc][Dicyclohexyl(2′,6′-Dimethoxy[1,1′-Biphenyl]-2-Yl)Phosphine-Κp](Methanesulfonato-Κo)Palladium
Palladium, [2′-(amino-κN)[1,1′-biphenyl]-2-yl-κC][dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine-κP](methanesulfonato-κO)-
[2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine-κP](methanesulfonato-κO)palladium
SPhos Pd G3
Identifiers:
SMILES:
COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.CS(=O)(=O)[O-].Nc1ccccc1-c1[c-]cccc1.[Pd+2]
InChI:
InChI=1S/C26H35O2P.C12H10N.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;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h9-11,16-21H,3-8,12-15H2,1-2H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;+2/p-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 | 780.28 g/mol | CAS Common Chemistry |
| 780.2760000000003 g/mol | RDKit | |
| 779.202567266 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)([O-][Pd+2]1([C-]=2C=CC=CC2C=3C=CC=CC3[NH2]1)[P](C4=CC=CC=C4C=5C(OC)=CC=CC5OC)(C6CCCCC6)C7CCCCC7)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H35O2P.C12H10N.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;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h9-11,16-21H,3-8,12-15H2,1-2H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;+2/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=AGPKJDBFYITZDC-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine-κP](methanesulfonato-κO)palladium | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 101.67999999999999 Ų | RDKit |
| LogP | 9.038290000000002 | RDKit |
| Molar Refractivity | 196.02959999999942 | RDKit |
