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S,S-Jacobsen Catalyst
CAS: 135620-04-1 | C36H52ClMnN2O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
135620-04-1
Molecular Formula:
C36H52ClMnN2O2
Molecular Mass:
635.22 g/mol
Names and Synonyms:
S,S-Jacobsen Catalyst
Manganese, chloro[[2,2′-[(1S,2S)-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[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]-, [SP-5-13-(1S-trans)]-
Phenol, 2,2′-[1,2-cyclohexanediylbis(nitrilomethylidyne)]bis[4,6-bis(1,1-dimethylethyl)-, manganese complex, (1S-trans)-
(SP-5-13)-Chloro[[2,2′-[(1S,2S)-1,2-cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]manganese
Manganese, chloro[[2,2′-[1,2-cyclohexanediylbis(nitrilomethylidyne)]bis[4,6-bis(1,1-dimethylethyl)phenolato]](2-)-N,N′,O,O′]-, [SP-5-13-(1S-trans)]-
(S,S)-[N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine]manganese(III) chloride
Jacobsen's catalyst
(S,S)-Jacobsen's catalyst
KJB 002
S,S-Jacobsen catalyst
(S,S)-(+)-N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-diaminocyclohexylmanganese(III) chloride
(S,S)-(+)-N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamino manganese(II) chloride
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-;;/m0../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 | |
| 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-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LJVAWOSDJSQANR-ARDORAJISA-K | CAS Common Chemistry |
| Name | S,S-Jacobsen 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 |
