Jacobsen's catalyst

C36H52ClMnN2O2CAS 138124-32-0635.21 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
R, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
138124-32-0
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-SEILFYAJSA-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-;;/m1../s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • 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
  • (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

Work with Jacobsen's 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(R,R)-2,2′-[(1,2-Cyclohexanediyl)bis(nitrilomethylidyne)]bis[4,6-di(tert-butyl)phenol]135616-40-9Free acid, stereoisomer 2,2′-[(1S,2S)-1,2-Cyclohexanediylbis[(E)-nitrilomethylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenol135616-36-3Free acid, stereoisomer S,S-Jacobsen catalyst135620-04-1Enantiomer [[2,2′-[(1R,2R)-1,2-Cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]cobalt176763-62-5Salt (SP-4-2)-[[2,2′-[(1S,2S)-1,2-Cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]cobalt188264-84-8Salt, enantiomer

Similar compounds

3,5-Di-tert-butylsalicylaldehyde37942-07-731 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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