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[2′-(Amino-Κn)[1,1′-Biphenyl]-2-Yl-Κc][[2′,6′-Bis(1-Methylethoxy)[1,1′-Biphenyl]-2-Yl]Dicyclohexylphosphine-Κp]Chloropalladium
CAS: 1375325-68-0 | C42H53ClNO2PPd
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1375325-68-0
Molecular Formula:
C42H53ClNO2PPd
Molecular Mass:
776.74 g/mol
Names and Synonyms:
[2′-(Amino-Κn)[1,1′-Biphenyl]-2-Yl-Κc][[2′,6′-Bis(1-Methylethoxy)[1,1′-Biphenyl]-2-Yl]Dicyclohexylphosphine-Κp]Chloropalladium
Palladium, [2′-(amino-κN)[1,1′-biphenyl]-2-yl-κC][[2′,6′-bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine-κP]chloro-
[2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][[2′,6′-bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine-κP]chloropalladium
RuPhos Pd G2
Identifiers:
SMILES:
CC(C)Oc1cccc(OC(C)C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.Nc1ccccc1-c1[c-]cccc1.[Cl-].[Pd+2]
InChI:
InChI=1S/C30H43O2P.C12H10N.ClH.Pd/c1-22(2)31-27-19-13-20-28(32-23(3)4)30(27)26-18-11-12-21-29(26)33(24-14-7-5-8-15-24)25-16-9-6-10-17-25;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h11-13,18-25H,5-10,14-17H2,1-4H3;1-6,8-9H,13H2;1H;/q;-1;;+2/p-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 776.74 g/mol | CAS Common Chemistry |
| 776.7380000000004 g/mol | RDKit | |
| 775.2537302459999 g/mol | RDKit | |
| Canonical SMILES | [Cl-][Pd+2]1([C-]=2C=CC=CC2C=3C=CC=CC3[NH2]1)[P](C4=CC=CC=C4C=5C(OC(C)C)=CC=CC5OC(C)C)(C6CCCCC6)C7CCCCC7 | CAS Common Chemistry |
| InChI | InChI=1S/C30H43O2P.C12H10N.ClH.Pd/c1-22(2)31-27-19-13-20-28(32-23(3)4)30(27)26-18-11-12-21-29(26)33(24-14-7-5-8-15-24)25-16-9-6-10-17-25;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h11-13,18-25H,5-10,14-17H2,1-4H3;1-6,8-9H,13H2;1H;/q;-1;;+2/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=NVVXJVMOIGXUGC-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][[2′,6′-bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine-κP]chloropalladium | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| LogP | 8.438090000000008 | RDKit |
| Molar Refractivity | 198.83239999999935 | RDKit |
