2,2′-[(1S,2S)-1,2-Cyclohexanediylbis[(E)-nitrilomethylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenol

C36H54N2O2CAS 135616-36-3546.84 g/mol

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NNOHOH
IminePhenol

Properties

Molecular formula
C36H54N2O2
Molar mass
546.84 g/mol
Exact mass
546.4185 Da
Melting point
206–207 °C
logP
9.14Crippen estimate
Polar surface area
65.2 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
4
Stereocentres
S, Sin SMILES atom order
Double bonds
E, EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
135616-36-3
SMILES
CC(C)(C)c1cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIKey
FYNXDGNCEBQLGC-GTHUDTLPSA-N
InChI
InChI=1S/C36H54N2O2/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/b37-21+,38-22+/t29-,30-/m0/s1

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Names and synonyms

2 names
  • Phenol, 2,2′-[(1S,2S)-1,2-cyclohexanediylbis[(E)-nitrilomethylidyne]]bis[4,6-bis(1,1-dimethylethyl)-
  • Phenol, 2,2′-[1,2-cyclohexanediylbis(nitrilomethylidyne)]bis[4,6-bis(1,1-dimethylethyl)-, [1S-[1α(E),2β(E)]]-

Work with 2,2′-[(1S,2S)-1,2-Cyclohexanediylbis[(E)-nitrilomethylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenol

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]135616-40-9Enantiomer Jacobsen's catalyst138124-32-0Salt, stereoisomer S,S-Jacobsen catalyst135620-04-1Salt, stereoisomer [[2,2′-[(1R,2R)-1,2-Cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]cobalt176763-62-5Salt, stereoisomer (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, stereoisomer

Similar compounds

3,5-Di-tert-butylsalicylaldehyde37942-07-753 % similar 2,4,6-Tri-tert-butylphenol732-26-350 % similar 3,3′,5,5′-Tetrakis(1,1-dimethylethyl)[1,1′-biphenyl]-2,2′-diol6390-69-846 % similar 3,5-Di-tert-butylcatechol1020-31-145 % similar 2-Bromo-4,6-di-tert-butylphenol20834-61-143 % similar 3,5-Bis(1,1-dimethylethyl)-2-hydroxybenzoic acid19715-19-639 % similar 4,4'-Methylenebis(2,6-di-tert-butylphenol)118-82-137 % similar p-tert-Butylcalix[4]arene60705-62-637 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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