Tetrakis((NE,1Z)-4-decoxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate);bis(iron(2+))

C₉₂H₁₂₀Fe₂N₁₂O₈ — CID 139125815

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+))
• PubChem CID: 139125815
• Molecular Formula: C₉₂H₁₂₀Fe₂N₁₂O₈
• Molecular Weight: 1633.74 g/mol
• Exact Mass: 1632.81
• IUPAC Name: tetrakis((NE,1Z)-4-decoxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate);bis(iron(2+))
• 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]
• 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+
• InChIKey: HLVWNYHKRQAROQ-KVHDULCTSA-J
• XLogP: 18.96
• TPSA: 279.60 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 52
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
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'}

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).

Sources

• PubChem CID 139125815 — identifiers, structure, computed properties (public domain)

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