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Molecule
[2′-(Amino-Κn)[1,1′-Biphenyl]-2-Yl-Κc][2′-(Dicyclohexylphosphino-Κp)-N2,N2,N6,N6-Tetramethyl[1,1′-Biphenyl]-2,6-Diamine](Methanesulfonato-Κo)Palladium
CAS: 1447963-73-6 · C41H54N3O3PPdS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1447963-73-6
- Molecular Formula
- C41H54N3O3PPdS
- Molecular Mass
- 806.36 g/mol
Identifiers
CAS Registry Number
1447963-73-6
SMILES
CN(C)c1cccc(N(C)C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.CS(=O)(=O)[O-].Nc1ccccc1-c1[c-]cccc1.[Pd+2]
InChI Key
QAUJHLYEFTZVSE-UHFFFAOYSA-M
InChI
InChI=1S/C28H41N2P.C12H10N.CH4O3S.Pd/c1-29(2)25-19-13-20-26(30(3)4)28(25)24-18-11-12-21-27(24)31(22-14-7-5-8-15-22)23-16-9-6-10-17-23;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h11-13,18-23H,5-10,14-17H2,1-4H3;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][2′-(Dicyclohexylphosphino-Κp)-N2,N2,N6,N6-Tetramethyl[1,1′-Biphenyl]-2,6-Diamine](Methanesulfonato-Κo)Palladium Synonym
- Palladium, [2′-(amino-κN)[1,1′-biphenyl]-2-yl-κC][2′-(dicyclohexylphosphino-κP)-N2,N2,N6,N6-tetramethyl[1,1′-biphenyl]-2,6-diamine](methanesulfonato-κO)- Synonym
- [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][2′-(dicyclohexylphosphino-κP)-N2,N2,N6,N6-tetramethyl[1,1′-biphenyl]-2,6-diamine](methanesulfonato-κO)palladium Synonym
- CPhos Palladacycle Gen. 3 Synonym
- CPhos Pd G3 Synonym
- CPhos G3 Palladacycle Synonym
- CPhos G3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 806.36 g/mol | CAS Common Chemistry |
| 806.3620000000003 g/mol | RDKit | |
| 806.362 g/mol | RDKit | |
| 810.387 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(=CC=CC5N(C)C)N(C)C)(C6CCCCC6)C7CCCCC7)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H41N2P.C12H10N.CH4O3S.Pd/c1-29(2)25-19-13-20-26(30(3)4)28(25)24-18-11-12-21-27(24)31(22-14-7-5-8-15-22)23-16-9-6-10-17-23;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h11-13,18-23H,5-10,14-17H2,1-4H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;+2/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=QAUJHLYEFTZVSE-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][2′-(dicyclohexylphosphino-κP)-N2,N2,N6,N6-tetramethyl[1,1′-biphenyl]-2,6-diamine](methanesulfonato-κO)palladium | CAS Common Chemistry |
| Heavy Atom Count | 50 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 89.7 Ų | RDKit |
| LogP | 9.153090000000004 | RDKit |
| 9.1531 | RDKit | |
| Molar Refractivity | 211.57959999999932 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4146 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 805.2658362179999 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 = 806.36 g/mol. Edit any field — others recompute live.
