Zinc;1,10-phenanthroline;dibenzoate

C₂₆H₁₈N₂O₄Zn — CID 139069326

About Zinc;1,10-phenanthroline;dibenzoate

Zinc;1,10-phenanthroline;dibenzoate (PubChem CID 139069326) has the molecular formula C₂₆H₁₈N₂O₄Zn and a molecular weight of 487.83 g/mol. Its IUPAC name is zinc;1,10-phenanthroline;dibenzoate.

Molecular Properties

• Compound Name: Zinc;1,10-phenanthroline;dibenzoate
• PubChem CID: 139069326
• Molecular Formula: C₂₆H₁₈N₂O₄Zn
• Molecular Weight: 487.83 g/mol
• Exact Mass: 486.06
• IUPAC Name: zinc;1,10-phenanthroline;dibenzoate
• SMILES: O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2].c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/C12H8N2.2C7H6O2.Zn/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-7(9)6-4-2-1-3-5-6;/h1-8H;2*1-5H,(H,8,9);/q;;;+2/p-2
• InChIKey: XNHQUQAPFZEORZ-UHFFFAOYSA-L
• XLogP: 2.88
• TPSA: 106.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.83
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Zinc;1,10-phenanthroline;dibenzoate?

The IUPAC name of Zinc;1,10-phenanthroline;dibenzoate (CID 139069326) is zinc;1,10-phenanthroline;dibenzoate.

What is the SMILES notation for Zinc;1,10-phenanthroline;dibenzoate?

The canonical SMILES for Zinc;1,10-phenanthroline;dibenzoate is O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2].c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of Zinc;1,10-phenanthroline;dibenzoate?

The InChIKey is XNHQUQAPFZEORZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8N2.2C7H6O2.Zn/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-7(9)6-4-2-1-3-5-6;/h1-8H;2*1-5H,(H,8,9);/q;;;+2/p-2.

What are the key properties of Zinc;1,10-phenanthroline;dibenzoate?

Zinc;1,10-phenanthroline;dibenzoate has a molecular weight of 487.83 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Zinc;1,10-phenanthroline;dibenzoate is sourced from PubChem (CID 139069326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139069326 — identifiers, structure, computed properties (public domain)

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