About tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate
tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate (PubChem CID 139066953) has the molecular formula C80H54Co2N4O17
and a molecular weight of 1461.19 g/mol. Its IUPAC name is tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate.
Molecular Properties
| Compound Name | tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate |
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| PubChem CID | 139066953 |
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| Molecular Formula | C80H54Co2N4O17 |
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| Molecular Weight | 1461.19 g/mol |
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| Exact Mass | 1460.21 |
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| IUPAC Name | tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate |
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| SMILES | O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.[Co+2].[Co+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12 |
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| InChI | InChI=1S/4C14H10O4.2C12H8N2.2Co.H2O/c4*15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h4*1-8H,(H,15,16)(H,17,18);2*1-8H;;;1H2/q;;;;;;2*+2;/p-4 |
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| InChIKey | IMISHPDGLKIGHZ-UHFFFAOYSA-J |
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| XLogP | 10.40 |
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| TPSA | 392.78 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 103 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1461.19 |
| LogP ≤ 5 | 10.40 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate?
The IUPAC name of tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate (CID 139066953) is tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate.
What is the SMILES notation for tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate?
The canonical SMILES for tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate is O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.[Co+2].[Co+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate?
The InChIKey is IMISHPDGLKIGHZ-UHFFFAOYSA-J. The full InChI is InChI=1S/4C14H10O4.2C12H8N2.2Co.H2O/c4*15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h4*1-8H,(H,15,16)(H,17,18);2*1-8H;;;1H2/q;;;;;;2*+2;/p-4.
What are the key properties of tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate?
tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate has a molecular weight of 1461.19 g/mol, XLogP of 10.40, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate is sourced from PubChem (CID 139066953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).