cobalt(2+);2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;diacetate

C40H60CoN2O6 — CID 173167408

About cobalt(2+);2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;diacetate

cobalt(2+);2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;diacetate (PubChem CID 173167408) has the molecular formula C40H60CoN2O6 and a molecular weight of 723.86 g/mol. Its IUPAC name is cobalt(2+);2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;diacetate.

Molecular Properties

• Compound Name: cobalt(2+);2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;diacetate
• PubChem CID: 173167408
• Molecular Formula: C40H60CoN2O6
• Molecular Weight: 723.86 g/mol
• Exact Mass: 723.38
• IUPAC Name: cobalt(2+);2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;diacetate
• SMILES: CC(=O)[O-].CC(=O)[O-].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.[Co+2]
• InChI: InChI=1S/C36H54N2O2.2C2H4O2.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;2*1-2(3)4;/h17-22,29-30,39-40H,13-16H2,1-12H3;2*1H3,(H,3,4);/q;;;+2/p-2/b37-21-,38-22+;;;/t29-,30-;;;/m0.../s1
• InChIKey: RFGIAWIIBLGUKT-GTYZTUAPSA-L
• XLogP: 6.65
• TPSA: 145.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.86
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;diacetate?

The IUPAC name of cobalt(2+);2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;diacetate (CID 173167408) is cobalt(2+);2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;diacetate.

What is the SMILES notation for cobalt(2+);2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;diacetate?

The canonical SMILES for cobalt(2+);2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;diacetate is CC(=O)[O-].CC(=O)[O-].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.[Co+2].

What is the InChIKey of cobalt(2+);2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;diacetate?

The InChIKey is RFGIAWIIBLGUKT-GTYZTUAPSA-L. The full InChI is InChI=1S/C36H54N2O2.2C2H4O2.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;2*1-2(3)4;/h17-22,29-30,39-40H,13-16H2,1-12H3;2*1H3,(H,3,4);/q;;;+2/p-2/b37-21-,38-22+;;;/t29-,30-;;;/m0.../s1.

What are the key properties of cobalt(2+);2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;diacetate?

cobalt(2+);2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;diacetate has a molecular weight of 723.86 g/mol, XLogP of 6.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt(2+);2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;diacetate is sourced from PubChem (CID 173167408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).