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[2′-(Amino-Κn)[1,1′-Biphenyl]-2-Yl-Κc][2′-[Bis(1,1-Dimethylethyl)Phosphino-Κp]-N,N-Dimethyl[1,1′-Biphenyl]-2-Amine](Methanesulfonato-Κo)Palladium
CAS: 1445085-92-6 | C35H45N2O3PPdS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1445085-92-6
Molecular Formula:
C35H45N2O3PPdS
Molecular Mass:
711.22 g/mol
Names and Synonyms:
[2′-(Amino-Κn)[1,1′-Biphenyl]-2-Yl-Κc][2′-[Bis(1,1-Dimethylethyl)Phosphino-Κp]-N,N-Dimethyl[1,1′-Biphenyl]-2-Amine](Methanesulfonato-Κo)Palladium
Palladium, [2′-(amino-κN)[1,1′-biphenyl]-2-yl-κC][2′-[bis(1,1-dimethylethyl)phosphino-κP]-N,N-dimethyl[1,1′-biphenyl]-2-amine](methanesulfonato-κO)-
[2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][2′-[bis(1,1-dimethylethyl)phosphino-κP]-N,N-dimethyl[1,1′-biphenyl]-2-amine](methanesulfonato-κO)palladium
Identifiers:
SMILES:
CN(C)c1ccccc1-c1ccccc1P(C(C)(C)C)C(C)(C)C.CS(=O)(=O)[O-].Nc1ccccc1-c1[c-]cccc1.[Pd+2]
InChI:
InChI=1S/C22H32NP.C12H10N.CH4O3S.Pd/c1-21(2,3)24(22(4,5)6)20-16-12-10-14-18(20)17-13-9-11-15-19(17)23(7)8;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h9-16H,1-8H3;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
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 711.22 g/mol | CAS Common Chemistry |
| 711.2170000000002 g/mol | RDKit | |
| 710.19233693 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)([O-][Pd+2]1([C-]=2C=CC=CC2C=3C=CC=CC3[NH2]1)[P](C=4C=CC=CC4C=5C=CC=CC5N(C)C)(C(C)(C)C)C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H32NP.C12H10N.CH4O3S.Pd/c1-21(2,3)24(22(4,5)6)20-16-12-10-14-18(20)17-13-9-11-15-19(17)23(7)8;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h9-16H,1-8H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;+2/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=RGTUYPAURBKPFN-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][2′-[bis(1,1-dimethylethyl)phosphino-κP]-N,N-dimethyl[1,1′-biphenyl]-2-amine](methanesulfonato-κO)palladium | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 86.46 Ų | RDKit |
| LogP | 8.018690000000008 | RDKit |
| Molar Refractivity | 183.01259999999945 | RDKit |
