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Molecule

[[2,2′-[(1R,2R)-1,2-Cyclohexanediylbis[(Nitrilo-Κn)Methylidyne]]Bis[4,6-Bis(1,1-Dimethylethyl)Phenolato-Κo]](2-)]Cobalt

CAS: 176763-62-5 · C36H52CoN2O2

2D Structure

3D Structure

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Basic Information

CAS Registry Number
176763-62-5
Molecular Formula
C36H52CoN2O2
Molecular Mass
603.76 g/mol

Identifiers

CAS Registry Number

176763-62-5

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]

InChI Key

ZFWPDJKMASHRPT-GAQUOPITSA-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-;/m1./s1

Names and Synonyms

  • [[2,2′-[(1R,2R)-1,2-Cyclohexanediylbis[(Nitrilo-Κn)Methylidyne]]Bis[4,6-Bis(1,1-Dimethylethyl)Phenolato-Κo]](2-)]Cobalt Synonym
  • Cobalt, [[2,2′-[(1R,2R)-1,2-cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]-, (SP-4-2)- Synonym
  • Cobalt, [[2,2′-[1,2-cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]-, [SP-4-2-(1R-trans)]- Synonym
  • (SP-4-2)-[[2,2′-[(1R,2R)-1,2-Cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]cobalt Synonym
  • Cobalt, [[2,2′-[1,2-cyclohexanediylbis(nitrilomethylidyne)]bis[4,6-bis(1,1-dimethylethyl)phenolato]](2-)-N,N′,O,O′]-, [SP-4-2-(1R-trans)]- Synonym
  • (R,R)-N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminatocobalt(II) Synonym
  • N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-diaminocyclohexanecobalt(II) Synonym
  • (R,R)-(-)-N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminocobalt(II) Synonym
  • [[2,2′-[(1R,2R)-1,2-Cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]cobalt Synonym
  • (R,R)-Jacobsen HKR catalyst Synonym
  • (R,R)-Co(salen) Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 603.76 g/mol CAS Common Chemistry
603.7570000000003 g/mol RDKit
603.757 g/mol RDKit
607.789 g/mol chempirical lib
Canonical SMILES [O-]1C2=C(C=C(C=C2C(C)(C)C)C(C)(C)C)C=[N]3C4CCCCC4[N]5=CC=6C=C(C=C(C6[O-][Co+2]135)C(C)(C)C)C(C)(C)C CAS Common Chemistry
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-;/m1./s1 CAS Common Chemistry
InChI Key InChIKey=ZFWPDJKMASHRPT-GAQUOPITSA-L CAS Common Chemistry
Name [[2,2′-[(1R,2R)-1,2-Cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]cobalt CAS Common Chemistry
Heavy Atom Count 41 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 7.87050000000001 RDKit
7.8705 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 603.3360739039999 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.

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MW = 603.76 g/mol. Edit any field — others recompute live.

Related

Related molecules

Other compounds with formula C36H52CoN2O2.

Cobalt, [[2,2′-[(1S,2S)-1,2-cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]-, (SP-4-2)- CAS 188264-84-8

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