About cobalt(2+);2-[[3-[[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-(trifluoromethyl)phenol;diacetate
cobalt(2+);2-[[3-[[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-(trifluoromethyl)phenol;diacetate (PubChem CID 160741101) has the molecular formula C27H28CoF6N2O6
and a molecular weight of 649.45 g/mol. Its IUPAC name is cobalt(2+);2-[[3-[[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-(trifluoromethyl)phenol;diacetate.
Molecular Properties
| Compound Name | cobalt(2+);2-[[3-[[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-(trifluoromethyl)phenol;diacetate |
|---|
| PubChem CID | 160741101 |
|---|
| Molecular Formula | C27H28CoF6N2O6 |
|---|
| Molecular Weight | 649.45 g/mol |
|---|
| Exact Mass | 649.12 |
|---|
| IUPAC Name | cobalt(2+);2-[[3-[[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-(trifluoromethyl)phenol;diacetate |
|---|
| SMILES | CC(=O)[O-].CC(=O)[O-].Cc1cc(C(F)(F)F)cc(/C=N/C2CCC(/N=C/c3cc(C(F)(F)F)cc(C)c3O)C2)c1O.[Co+2] |
|---|
| InChI | InChI=1S/C23H22F6N2O2.2C2H4O2.Co/c1-12-5-16(22(24,25)26)7-14(20(12)32)10-30-18-3-4-19(9-18)31-11-15-8-17(23(27,28)29)6-13(2)21(15)33;2*1-2(3)4;/h5-8,10-11,18-19,32-33H,3-4,9H2,1-2H3;2*1H3,(H,3,4);/q;;;+2/p-2/b30-10+,31-11+;;; |
|---|
| InChIKey | RVPBIFAIVGDKFR-QVNOYLAWSA-L |
|---|
| XLogP | 3.72 |
|---|
| TPSA | 145.44 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 649.45 |
| LogP ≤ 5 | 3.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze cobalt(2+);2-[[3-[[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-(trifluoromethyl)phenol;diacetate 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(2+);2-[[3-[[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-(trifluoromethyl)phenol;diacetate?
The IUPAC name of cobalt(2+);2-[[3-[[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-(trifluoromethyl)phenol;diacetate (CID 160741101) is cobalt(2+);2-[[3-[[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-(trifluoromethyl)phenol;diacetate.
What is the SMILES notation for cobalt(2+);2-[[3-[[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-(trifluoromethyl)phenol;diacetate?
The canonical SMILES for cobalt(2+);2-[[3-[[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-(trifluoromethyl)phenol;diacetate is CC(=O)[O-].CC(=O)[O-].Cc1cc(C(F)(F)F)cc(/C=N/C2CCC(/N=C/c3cc(C(F)(F)F)cc(C)c3O)C2)c1O.[Co+2].
What is the InChIKey of cobalt(2+);2-[[3-[[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-(trifluoromethyl)phenol;diacetate?
The InChIKey is RVPBIFAIVGDKFR-QVNOYLAWSA-L. The full InChI is InChI=1S/C23H22F6N2O2.2C2H4O2.Co/c1-12-5-16(22(24,25)26)7-14(20(12)32)10-30-18-3-4-19(9-18)31-11-15-8-17(23(27,28)29)6-13(2)21(15)33;2*1-2(3)4;/h5-8,10-11,18-19,32-33H,3-4,9H2,1-2H3;2*1H3,(H,3,4);/q;;;+2/p-2/b30-10+,31-11+;;;.
What are the key properties of cobalt(2+);2-[[3-[[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-(trifluoromethyl)phenol;diacetate?
cobalt(2+);2-[[3-[[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-(trifluoromethyl)phenol;diacetate has a molecular weight of 649.45 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);2-[[3-[[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-(trifluoromethyl)phenol;diacetate is sourced from PubChem (CID 160741101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).