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[[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
Names and Synonyms:
[[2,2′-[(1R,2R)-1,2-Cyclohexanediylbis[(Nitrilo-Κn)Methylidyne]]Bis[4,6-Bis(1,1-Dimethylethyl)Phenolato-Κo]](2-)]Cobalt
Cobalt, [[2,2′-[(1R,2R)-1,2-cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]-, (SP-4-2)-
Cobalt, [[2,2′-[1,2-cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]-, [SP-4-2-(1R-trans)]-
(SP-4-2)-[[2,2′-[(1R,2R)-1,2-Cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]cobalt
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)]-
(R,R)-N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminatocobalt(II)
N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-diaminocyclohexanecobalt(II)
(R,R)-(-)-N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminocobalt(II)
[[2,2′-[(1R,2R)-1,2-Cyclohexanediylbis[(nitrilo-κN)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenolato-κO]](2-)]cobalt
(R,R)-Jacobsen HKR catalyst
(R,R)-Co(salen)
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 603.76 g/mol | CAS Common Chemistry |
| 603.7570000000003 g/mol | RDKit | |
| 603.3360739039999 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 167.80799999999954 | RDKit |
