chempirical

(Sp-4-2)-[[2,2′-[(1S,2S)-1,2-cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]cobalt

C36H52CoN2O2CAS 188264-84-8603.76 g/mol

Open in Covalent MOL file
NNO−O−Co2+
Imine

Properties

Molecular formula
C36H52CoN2O2
Molar mass
603.76 g/mol
Exact mass
603.3361 Da
logP
7.87Crippen 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
188264-84-8
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.[Co+2]
InChIKey
ZFWPDJKMASHRPT-PNHSAAKESA-L
InChI
InChI=1S/C36H54N2O2.Co/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;/q;+2/p-2/t29-,30-;/m0./s1

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Names and synonyms

6 names
  • Cobalt, [[2,2′-[(1S,2S)-1,2-cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]-, (SP-4-2)-
  • (S,S)-Jacobsen HKR catalyst
  • (S,S)-(+)-[N,N-Bis[3,5-di-(tert-butyl)salicylidene]cyclohexane-1,2-diamino]cobalt
  • (S,S)-Co(salen)
  • Cobalt, [[2,2′-[1,2-cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]-, [SP-4-2-(1S-trans)]-
  • (S,S)-(+)-N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminocobalt(II)

Work with (Sp-4-2)-[[2,2′-[(1S,2S)-1,2-cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]cobalt

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

S,S-Jacobsen catalyst135620-04-180 % similar Jacobsen'S catalyst138124-32-080 % similar 2,2′-[(1S,2S)-1,2-Cyclohexanediylbis[(E)-nitrilomethylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenol135616-36-364 % similar (R,R)-2,2′-[(1,2-Cyclohexanediyl)bis(nitrilomethylidyne)]bis[4,6-di(tert-butyl)phenol]135616-40-964 % similar 3,5-Di-tert-butylsalicylaldehyde37942-07-733 % similar 2,4,6-Tri-tert-butylphenol732-26-330 % similar 2,4,6-Tris(1,1-dimethylethyl)benzenamine961-38-630 % similar

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

Same formula

[[2,2′-[(1R,2R)-1,2-Cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]cobalt176763-62-5

Elsewhere

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