chempirical

S,S-Jacobsen catalyst

C36H52ClMnN2O2CAS 135620-04-1635.21 g/mol

Open in Covalent MOL file
NNO−O−Cl−Mn3+
Imine

Properties

Molecular formula
C36H52ClMnN2O2
Molar mass
635.21 g/mol
Exact mass
634.3098 Da
logP
4.87Crippen estimate
Polar surface area
70.8 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
135620-04-1
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]
InChIKey
LJVAWOSDJSQANR-ARDORAJISA-K
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

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Names and synonyms

11 names
  • 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)-(+)-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

Work with S,S-Jacobsen catalyst

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

[[2,2′-[(1R,2R)-1,2-Cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]cobalt176763-62-580 % similar (Sp-4-2)-[[2,2′-[(1S,2S)-1,2-cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]cobalt188264-84-880 % similar 2,2′-[(1S,2S)-1,2-Cyclohexanediylbis[(E)-nitrilomethylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenol135616-36-360 % similar (R,R)-2,2′-[(1,2-Cyclohexanediyl)bis(nitrilomethylidyne)]bis[4,6-di(tert-butyl)phenol]135616-40-960 % similar 3,5-Di-tert-butylsalicylaldehyde37942-07-731 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Jacobsen'S catalyst138124-32-0

Elsewhere

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