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Molecule

Jacobsen'S Catalyst

CAS: 138124-32-0 · C36H52ClMnN2O2

2D Structure

3D Structure

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Basic Information

CAS Registry Number
138124-32-0
Molecular Formula
C36H52ClMnN2O2
Molecular Mass
635.22 g/mol

Identifiers

CAS Registry 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]

InChI Key

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

Names and Synonyms

  • Jacobsen'S Catalyst Synonym
  • 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)- Synonym
  • 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)]- Synonym
  • 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)]- Synonym
  • (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 Synonym
  • (R,R)-[N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine]manganese(III) chloride Synonym
  • Jacobsen's catalyst Synonym
  • (R,R)-Jacobsen's catalyst Synonym
  • (-)-Chloro{(1R,2R)-4,4′,6,6′-tetra-tert-butyl-2,2′-[cyclohexane-1,2-diylbis(nitrilomethylidyne)]diphenolato}manganese(III) Synonym
  • (R,R)-(+)-N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-diaminocyclohexylmanganese(III) chloride Synonym
  • chloro[[2,2′-[(1R,2R)-1,2-cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]manganese Synonym
  • (R,R)-(-)-N,N-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamino manganese(II) chloride Synonym
  • (R,R)-Jacobsen's catalyst Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 635.22 g/mol CAS Common Chemistry
635.2150000000003 g/mol RDKit
635.215 g/mol RDKit
640.252 g/mol chempirical lib
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
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
4.8745 RDKit
Molar Refractivity 167.80799999999954 cm³/mol RDKit
Ring Count 3 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.6111 RDKit
0.61 chempirical lib
Exact Mass 634.3097766839999 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

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MW = 635.22 g/mol. Edit any field — others recompute live.

Related

Related molecules

Other compounds with formula C36H52ClMnN2O2.

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)- CAS 135620-04-1

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