About ethanolate;bis((NE,1Z)-2-hydroxy-N-[(2-oxidophenyl)methylidene]benzenecarbohydrazonate);bis(oxygen(2-));bis(pyridine);bis(vanadium)
ethanolate;bis((NE,1Z)-2-hydroxy-N-[(2-oxidophenyl)methylidene]benzenecarbohydrazonate);bis(oxygen(2-));bis(pyridine);bis(vanadium) (PubChem CID 139138213) has the molecular formula C42H40N6O10V2-10
and a molecular weight of 890.70 g/mol. Its IUPAC name is ethanolate;bis((NE,1Z)-2-hydroxy-N-[(2-oxidophenyl)methylidene]benzenecarbohydrazonate);bis(oxygen(2-));bis(pyridine);bis(vanadium).
Molecular Properties
| Compound Name | ethanolate;bis((NE,1Z)-2-hydroxy-N-[(2-oxidophenyl)methylidene]benzenecarbohydrazonate);bis(oxygen(2-));bis(pyridine);bis(vanadium) |
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| PubChem CID | 139138213 |
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| Molecular Formula | C42H40N6O10V2-10 |
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| Molecular Weight | 890.70 g/mol |
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| Exact Mass | 890.17 |
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| IUPAC Name | ethanolate;bis((NE,1Z)-2-hydroxy-N-[(2-oxidophenyl)methylidene]benzenecarbohydrazonate);bis(oxygen(2-));bis(pyridine);bis(vanadium) |
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| SMILES | CC[O-].CC[O-].[O-2].[O-2].[O-]/C(=N\N=C\c1ccccc1[O-])c1ccccc1O.[O-]/C(=N\N=C\c1ccccc1[O-])c1ccccc1O.[V].[V].c1ccncc1.c1ccncc1 |
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| InChI | InChI=1S/2C14H12N2O3.2C5H5N.2C2H5O.2O.2V/c2*17-12-7-3-1-5-10(12)9-15-16-14(19)11-6-2-4-8-13(11)18;2*1-2-4-6-5-3-1;2*1-2-3;;;;/h2*1-9,17-18H,(H,16,19);2*1-5H;2*2H2,1H3;;;;/q;;;;2*-1;2*-2;;/p-4/b2*15-9+;;;;;;;; |
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| InChIKey | DOVRJMOTCIFEDU-RKZJBYDWSA-J |
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| XLogP | 1.87 |
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| TPSA | 311.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 890.70 |
| LogP ≤ 5 | 1.87 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethanolate;bis((NE,1Z)-2-hydroxy-N-[(2-oxidophenyl)methylidene]benzenecarbohydrazonate);bis(oxygen(2-));bis(pyridine);bis(vanadium)?
The IUPAC name of ethanolate;bis((NE,1Z)-2-hydroxy-N-[(2-oxidophenyl)methylidene]benzenecarbohydrazonate);bis(oxygen(2-));bis(pyridine);bis(vanadium) (CID 139138213) is ethanolate;bis((NE,1Z)-2-hydroxy-N-[(2-oxidophenyl)methylidene]benzenecarbohydrazonate);bis(oxygen(2-));bis(pyridine);bis(vanadium).
What is the SMILES notation for ethanolate;bis((NE,1Z)-2-hydroxy-N-[(2-oxidophenyl)methylidene]benzenecarbohydrazonate);bis(oxygen(2-));bis(pyridine);bis(vanadium)?
The canonical SMILES for ethanolate;bis((NE,1Z)-2-hydroxy-N-[(2-oxidophenyl)methylidene]benzenecarbohydrazonate);bis(oxygen(2-));bis(pyridine);bis(vanadium) is CC[O-].CC[O-].[O-2].[O-2].[O-]/C(=N\N=C\c1ccccc1[O-])c1ccccc1O.[O-]/C(=N\N=C\c1ccccc1[O-])c1ccccc1O.[V].[V].c1ccncc1.c1ccncc1.
What is the InChIKey of ethanolate;bis((NE,1Z)-2-hydroxy-N-[(2-oxidophenyl)methylidene]benzenecarbohydrazonate);bis(oxygen(2-));bis(pyridine);bis(vanadium)?
The InChIKey is DOVRJMOTCIFEDU-RKZJBYDWSA-J. The full InChI is InChI=1S/2C14H12N2O3.2C5H5N.2C2H5O.2O.2V/c2*17-12-7-3-1-5-10(12)9-15-16-14(19)11-6-2-4-8-13(11)18;2*1-2-4-6-5-3-1;2*1-2-3;;;;/h2*1-9,17-18H,(H,16,19);2*1-5H;2*2H2,1H3;;;;/q;;;;2*-1;2*-2;;/p-4/b2*15-9+;;;;;;;;.
What are the key properties of ethanolate;bis((NE,1Z)-2-hydroxy-N-[(2-oxidophenyl)methylidene]benzenecarbohydrazonate);bis(oxygen(2-));bis(pyridine);bis(vanadium)?
ethanolate;bis((NE,1Z)-2-hydroxy-N-[(2-oxidophenyl)methylidene]benzenecarbohydrazonate);bis(oxygen(2-));bis(pyridine);bis(vanadium) has a molecular weight of 890.70 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethanolate;bis((NE,1Z)-2-hydroxy-N-[(2-oxidophenyl)methylidene]benzenecarbohydrazonate);bis(oxygen(2-));bis(pyridine);bis(vanadium) is sourced from PubChem (CID 139138213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).