Back to Search
Jacobsen'S Catalyst
CAS: 138124-32-0 | C36H52ClMnN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
138124-32-0
Molecular Formula:
C36H52ClMnN2O2
Molecular Mass:
635.22 g/mol
Names and Synonyms:
Jacobsen'S Catalyst
Manganese, chloro[[2,2′-[(1R,2R)-1,2-cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]-, (SP-5-13)-
Manganese, chloro[[2,2′-[1,2-cyclohexanediylbis(nitrilomethylidyne)]bis[4,6-bis(1,1-dimethylethyl)phenolato]](2-)-N,N′,O,O′]-, [SP-5-13-(1R-trans)]-
Manganese, chloro[[2,2′-[1,2-cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]-, [SP-5-13-(1R-trans)]-
(SP-5-13)-Chloro[[2,2′-[(1R,2R)-1,2-cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]manganese
(R,R)-[N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine]manganese(III) chloride
Jacobsen's catalyst
(R,R)-Jacobsen's catalyst
(-)-Chloro{(1R,2R)-4,4′,6,6′-tetra-tert-butyl-2,2′-[cyclohexane-1,2-diylbis(nitrilomethylidyne)]diphenolato}manganese(III)
(R,R)-(+)-N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-diaminocyclohexylmanganese(III) chloride
chloro[[2,2′-[(1R,2R)-1,2-cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]manganese
(R,R)-(-)-N,N-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamino manganese(II) chloride
(R,R)-Jacobsen's catalyst
Identifiers:
SMILES:
CC(C)(C)c1cc(C=N[C@@H]2CCCC[C@H]2N=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Cl-].[Mn+3]
InChI:
InChI=1S/C36H54N2O2.ClH.Mn/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;/h17-22,29-30,39-40H,13-16H2,1-12H3;1H;/q;;+3/p-3/t29-,30-;;/m1../s1
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 | 635.22 g/mol | CAS Common Chemistry |
| 635.2150000000003 g/mol | RDKit | |
| 634.3097766839999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Jacobsen%27s_catalyst | CAS Common Chemistry |
| Canonical SMILES | [Cl-][Mn+3]123[O-]C4=C(C=C(C=C4C(C)(C)C)C(C)(C)C)C=[N]3C5CCCCC5[N]2=CC=6C=C(C=C(C6[O-]1)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C36H54N2O2.ClH.Mn/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;/h17-22,29-30,39-40H,13-16H2,1-12H3;1H;/q;;+3/p-3/t29-,30-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LJVAWOSDJSQANR-SEILFYAJSA-K | CAS Common Chemistry |
| Name | (R,R)-[N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine]manganese(III) chloride | CAS Common Chemistry |
| Jacobsen's catalyst | CAS Common Chemistry | |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.84 Ų | RDKit |
| LogP | 4.874500000000004 | RDKit |
| Molar Refractivity | 167.80799999999954 | RDKit |
