About cobalt(2+);2-ethyl-6-[[2-[[3-ethyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethyl)phenol;diacetate
cobalt(2+);2-ethyl-6-[[2-[[3-ethyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethyl)phenol;diacetate (PubChem CID 173034040) has the molecular formula C30H34CoF6N2O6
and a molecular weight of 691.53 g/mol. Its IUPAC name is cobalt(2+);2-ethyl-6-[[2-[[3-ethyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethyl)phenol;diacetate.
Molecular Properties
| Compound Name | cobalt(2+);2-ethyl-6-[[2-[[3-ethyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethyl)phenol;diacetate |
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| PubChem CID | 173034040 |
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| Molecular Formula | C30H34CoF6N2O6 |
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| Molecular Weight | 691.53 g/mol |
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| Exact Mass | 691.17 |
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| IUPAC Name | cobalt(2+);2-ethyl-6-[[2-[[3-ethyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethyl)phenol;diacetate |
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| SMILES | CC(=O)[O-].CC(=O)[O-].CCc1cc(C(F)(F)F)cc(/C=N/C2CCCCC2/N=C/c2cc(C(F)(F)F)cc(CC)c2O)c1O.[Co+2] |
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| InChI | InChI=1S/C26H28F6N2O2.2C2H4O2.Co/c1-3-15-9-19(25(27,28)29)11-17(23(15)35)13-33-21-7-5-6-8-22(21)34-14-18-12-20(26(30,31)32)10-16(4-2)24(18)36;2*1-2(3)4;/h9-14,21-22,35-36H,3-8H2,1-2H3;2*1H3,(H,3,4);/q;;;+2/p-2/b33-13+,34-14+;;; |
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| InChIKey | RLTKYYZOFLDORI-MRYCDOPVSA-L |
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| XLogP | 4.62 |
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| TPSA | 145.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 691.53 |
| LogP ≤ 5 | 4.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of cobalt(2+);2-ethyl-6-[[2-[[3-ethyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethyl)phenol;diacetate?
The IUPAC name of cobalt(2+);2-ethyl-6-[[2-[[3-ethyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethyl)phenol;diacetate (CID 173034040) is cobalt(2+);2-ethyl-6-[[2-[[3-ethyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethyl)phenol;diacetate.
What is the SMILES notation for cobalt(2+);2-ethyl-6-[[2-[[3-ethyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethyl)phenol;diacetate?
The canonical SMILES for cobalt(2+);2-ethyl-6-[[2-[[3-ethyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethyl)phenol;diacetate is CC(=O)[O-].CC(=O)[O-].CCc1cc(C(F)(F)F)cc(/C=N/C2CCCCC2/N=C/c2cc(C(F)(F)F)cc(CC)c2O)c1O.[Co+2].
What is the InChIKey of cobalt(2+);2-ethyl-6-[[2-[[3-ethyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethyl)phenol;diacetate?
The InChIKey is RLTKYYZOFLDORI-MRYCDOPVSA-L. The full InChI is InChI=1S/C26H28F6N2O2.2C2H4O2.Co/c1-3-15-9-19(25(27,28)29)11-17(23(15)35)13-33-21-7-5-6-8-22(21)34-14-18-12-20(26(30,31)32)10-16(4-2)24(18)36;2*1-2(3)4;/h9-14,21-22,35-36H,3-8H2,1-2H3;2*1H3,(H,3,4);/q;;;+2/p-2/b33-13+,34-14+;;;.
What are the key properties of cobalt(2+);2-ethyl-6-[[2-[[3-ethyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethyl)phenol;diacetate?
cobalt(2+);2-ethyl-6-[[2-[[3-ethyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethyl)phenol;diacetate has a molecular weight of 691.53 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);2-ethyl-6-[[2-[[3-ethyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethyl)phenol;diacetate is sourced from PubChem (CID 173034040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).