cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;4-methylbenzenesulfonate

C43H59CoN2O5S — CID 11975136

IUPACcobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;4-methylbenzenesulfonate
SMILESCC(C)(C)c1cc(/C=N\[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.[Co+3]
InChIInChI=1S/C36H54N2O2.C7H8O3S.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;1-6-2-4-7(5-3-6)11(8,9)10;/h17-22,29-30,39-40H,13-16H2,1-12H3;2-5H,1H3,(H,8,9,10);/q;;+3/p-3/b37-21-,38-22+;;/t29-,30-;;/m1../s1
InChIKeyVPVIMRWIBFMDDY-UDMKAEFJSA-K
MW774.95 g/mol
LogP8.77
Rot. Bonds5

About cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;4-methylbenzenesulfonate

cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;4-methylbenzenesulfonate (PubChem CID 11975136) has the molecular formula C43H59CoN2O5S and a molecular weight of 774.95 g/mol. Its IUPAC name is cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;4-methylbenzenesulfonate.

Molecular Properties

Compound Namecobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;4-methylbenzenesulfonate
PubChem CID11975136
Molecular FormulaC43H59CoN2O5S
Molecular Weight774.95 g/mol
Exact Mass774.35
IUPAC Namecobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;4-methylbenzenesulfonate
SMILESCC(C)(C)c1cc(/C=N\[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.[Co+3]
InChIInChI=1S/C36H54N2O2.C7H8O3S.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;1-6-2-4-7(5-3-6)11(8,9)10;/h17-22,29-30,39-40H,13-16H2,1-12H3;2-5H,1H3,(H,8,9,10);/q;;+3/p-3/b37-21-,38-22+;;/t29-,30-;;/m1../s1
InChIKeyVPVIMRWIBFMDDY-UDMKAEFJSA-K
XLogP8.77
TPSA128.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.95
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;4-methylbenzenesulfonate?
The IUPAC name of cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;4-methylbenzenesulfonate (CID 11975136) is cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;4-methylbenzenesulfonate.
What is the SMILES notation for cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;4-methylbenzenesulfonate?
The canonical SMILES for cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;4-methylbenzenesulfonate is CC(C)(C)c1cc(/C=N\[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.[Co+3].
What is the InChIKey of cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;4-methylbenzenesulfonate?
The InChIKey is VPVIMRWIBFMDDY-UDMKAEFJSA-K. The full InChI is InChI=1S/C36H54N2O2.C7H8O3S.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;1-6-2-4-7(5-3-6)11(8,9)10;/h17-22,29-30,39-40H,13-16H2,1-12H3;2-5H,1H3,(H,8,9,10);/q;;+3/p-3/b37-21-,38-22+;;/t29-,30-;;/m1../s1.
What are the key properties of cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;4-methylbenzenesulfonate?
cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;4-methylbenzenesulfonate has a molecular weight of 774.95 g/mol, XLogP of 8.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;4-methylbenzenesulfonate is sourced from PubChem (CID 11975136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).