About tetrakis((NE,1Z)-4-decoxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate);bis(iron(2+))
tetrakis((NE,1Z)-4-decoxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate);bis(iron(2+)) (PubChem CID 139125815) has the molecular formula C92H120Fe2N12O8
and a molecular weight of 1633.74 g/mol. Its IUPAC name is tetrakis((NE,1Z)-4-decoxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate);bis(iron(2+)).
Molecular Properties
| Compound Name | tetrakis((NE,1Z)-4-decoxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate);bis(iron(2+)) |
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| PubChem CID | 139125815 |
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| Molecular Formula | C92H120Fe2N12O8 |
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| Molecular Weight | 1633.74 g/mol |
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| Exact Mass | 1632.81 |
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| IUPAC Name | tetrakis((NE,1Z)-4-decoxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate);bis(iron(2+)) |
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| SMILES | CCCCCCCCCCOc1ccc(/C([O-])=N/N=C/c2ccccn2)cc1.CCCCCCCCCCOc1ccc(/C([O-])=N/N=C/c2ccccn2)cc1.CCCCCCCCCCOc1ccc(/C([O-])=N/N=C/c2ccccn2)cc1.CCCCCCCCCCOc1ccc(/C([O-])=N/N=C/c2ccccn2)cc1.[Fe+2].[Fe+2] |
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| InChI | InChI=1S/4C23H31N3O2.2Fe/c4*1-2-3-4-5-6-7-8-11-18-28-22-15-13-20(14-16-22)23(27)26-25-19-21-12-9-10-17-24-21;;/h4*9-10,12-17,19H,2-8,11,18H2,1H3,(H,26,27);;/q;;;;2*+2/p-4/b4*25-19+;; |
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| InChIKey | HLVWNYHKRQAROQ-KVHDULCTSA-J |
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| XLogP | 18.96 |
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| TPSA | 279.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 52 |
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| Heavy Atoms | 114 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1633.74 |
| LogP ≤ 5 | 18.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 tetrakis((NE,1Z)-4-decoxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate);bis(iron(2+))?
The IUPAC name of tetrakis((NE,1Z)-4-decoxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate);bis(iron(2+)) (CID 139125815) is tetrakis((NE,1Z)-4-decoxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate);bis(iron(2+)).
What is the SMILES notation for tetrakis((NE,1Z)-4-decoxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate);bis(iron(2+))?
The canonical SMILES for tetrakis((NE,1Z)-4-decoxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate);bis(iron(2+)) is CCCCCCCCCCOc1ccc(/C([O-])=N/N=C/c2ccccn2)cc1.CCCCCCCCCCOc1ccc(/C([O-])=N/N=C/c2ccccn2)cc1.CCCCCCCCCCOc1ccc(/C([O-])=N/N=C/c2ccccn2)cc1.CCCCCCCCCCOc1ccc(/C([O-])=N/N=C/c2ccccn2)cc1.[Fe+2].[Fe+2].
What is the InChIKey of tetrakis((NE,1Z)-4-decoxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate);bis(iron(2+))?
The InChIKey is HLVWNYHKRQAROQ-KVHDULCTSA-J. The full InChI is InChI=1S/4C23H31N3O2.2Fe/c4*1-2-3-4-5-6-7-8-11-18-28-22-15-13-20(14-16-22)23(27)26-25-19-21-12-9-10-17-24-21;;/h4*9-10,12-17,19H,2-8,11,18H2,1H3,(H,26,27);;/q;;;;2*+2/p-4/b4*25-19+;;.
What are the key properties of tetrakis((NE,1Z)-4-decoxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate);bis(iron(2+))?
tetrakis((NE,1Z)-4-decoxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate);bis(iron(2+)) has a molecular weight of 1633.74 g/mol, XLogP of 18.96, 52 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((NE,1Z)-4-decoxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate);bis(iron(2+)) is sourced from PubChem (CID 139125815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).