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Molecule
[2′-(Amino-Κn)[1,1′-Biphenyl]-2-Yl-Κc](Methanesulfonato-Κo)[Tris(1,1-Dimethylethyl)Phosphine]Palladium
CAS: 1445086-17-8 · C25H40NO3PPdS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1445086-17-8
- Molecular Formula
- C25H40NO3PPdS
- Molecular Mass
- 572.06 g/mol
Identifiers
CAS Registry Number
1445086-17-8
SMILES
CC(C)(C)P(C(C)(C)C)C(C)(C)C.CS(=O)(=O)[O-].Nc1ccccc1-c1[c-]cccc1.[Pd+2]
InChI Key
MYYNIPTXBLEHRI-UHFFFAOYSA-M
InChI
InChI=1S/C12H10N.C12H27P.CH4O3S.Pd/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-10(2,3)13(11(4,5)6)12(7,8)9;1-5(2,3)4;/h1-6,8-9H,13H2;1-9H3;1H3,(H,2,3,4);/q-1;;;+2/p-1
Names and Synonyms
- [2′-(Amino-Κn)[1,1′-Biphenyl]-2-Yl-Κc](Methanesulfonato-Κo)[Tris(1,1-Dimethylethyl)Phosphine]Palladium Synonym
- Palladium, [2′-(amino-κN)[1,1′-biphenyl]-2-yl-κC](methanesulfonato-κO)[tris(1,1-dimethylethyl)phosphine]- Synonym
- [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC](methanesulfonato-κO)[tris(1,1-dimethylethyl)phosphine]palladium Synonym
- P(tert-Butyl)3 Pd G3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 572.06 g/mol | CAS Common Chemistry |
| 572.0600000000002 g/mol | RDKit | |
| 576.085 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-][Pd+2]1([C-]=2C=CC=CC2C=3C=CC=CC3[NH2]1)[P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H10N.C12H27P.CH4O3S.Pd/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-10(2,3)13(11(4,5)6)12(7,8)9;1-5(2,3)4;/h1-6,8-9H,13H2;1-9H3;1H3,(H,2,3,4);/q-1;;;+2/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=MYYNIPTXBLEHRI-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC](methanesulfonato-κO)[tris(1,1-dimethylethyl)phosphine]palladium | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.22 Ų | RDKit |
| LogP | 6.758690000000007 | RDKit |
| 6.7587 | RDKit | |
| Molar Refractivity | 136.92659999999992 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.52 | RDKit |
| Exact Mass | 571.15013777 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 572.06 g/mol. Edit any field — others recompute live.
