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Molecule
[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
Identifiers
CAS Registry Number
1445085-82-4
SMILES
COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.CS(=O)(=O)[O-].Nc1ccccc1-c1[c-]cccc1.[Pd+2]
InChI Key
AGPKJDBFYITZDC-UHFFFAOYSA-M
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
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 Systematic Name
- Palladium, [2′-(amino-κN)[1,1′-biphenyl]-2-yl-κC][dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine-κP](methanesulfonato-κO)- Synonym
- [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine-κP](methanesulfonato-κO)palladium Synonym
- SPhos Pd G3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 780.28 g/mol | CAS Common Chemistry |
| 780.2760000000003 g/mol | RDKit | |
| 780.276 g/mol | RDKit | |
| 784.301 g/mol | chempirical lib | |
| 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 |
| 101.68 Ų | RDKit | |
| LogP | 9.038290000000002 | RDKit |
| 9.0383 | RDKit | |
| 9.65 | chempirical lib | |
| Molar Refractivity | 196.02959999999942 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 779.202567266 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 |
|---|
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 = 780.28 g/mol. Edit any field — others recompute live.
