Dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(2-pyridin-2-ylpyridine)

C₄₆H₃₀N₆O₁₀Zn₂ — CID 139171175

About Dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(2-pyridin-2-ylpyridine)

Dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(2-pyridin-2-ylpyridine) (PubChem CID 139171175) has the molecular formula C₄₆H₃₀N₆O₁₀Zn₂ and a molecular weight of 957.56 g/mol. Its IUPAC name is dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(2-pyridin-2-ylpyridine).

Molecular Properties

• Compound Name: Dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(2-pyridin-2-ylpyridine)
• PubChem CID: 139171175
• Molecular Formula: C₄₆H₃₀N₆O₁₀Zn₂
• Molecular Weight: 957.56 g/mol
• Exact Mass: 954.06
• IUPAC Name: dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(2-pyridin-2-ylpyridine)
• SMILES: O=C([O-])c1ccc(Oc2cncc(C(=O)[O-])c2)cc1.O=C([O-])c1ccc(Oc2cncc(C(=O)[O-])c2)cc1.[Zn+2].[Zn+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/2C13H9NO5.2C10H8N2.2Zn/c2*15-12(16)8-1-3-10(4-2-8)19-11-5-9(13(17)18)6-14-7-11;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;/h2*1-7H,(H,15,16)(H,17,18);2*1-8H;;/q;;;;2*+2/p-4
• InChIKey: MPMKUTTZICZLJI-UHFFFAOYSA-J
• XLogP: 3.48
• TPSA: 256.32 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.56
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(2-pyridin-2-ylpyridine)?

The IUPAC name of Dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(2-pyridin-2-ylpyridine) (CID 139171175) is dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(2-pyridin-2-ylpyridine).

What is the SMILES notation for Dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(2-pyridin-2-ylpyridine)?

The canonical SMILES for Dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(2-pyridin-2-ylpyridine) is O=C([O-])c1ccc(Oc2cncc(C(=O)[O-])c2)cc1.O=C([O-])c1ccc(Oc2cncc(C(=O)[O-])c2)cc1.[Zn+2].[Zn+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of Dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(2-pyridin-2-ylpyridine)?

The InChIKey is MPMKUTTZICZLJI-UHFFFAOYSA-J. The full InChI is InChI=1S/2C13H9NO5.2C10H8N2.2Zn/c2*15-12(16)8-1-3-10(4-2-8)19-11-5-9(13(17)18)6-14-7-11;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;/h2*1-7H,(H,15,16)(H,17,18);2*1-8H;;/q;;;;2*+2/p-4.

What are the key properties of Dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(2-pyridin-2-ylpyridine)?

Dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(2-pyridin-2-ylpyridine) has a molecular weight of 957.56 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for Dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(2-pyridin-2-ylpyridine) is sourced from PubChem (CID 139171175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139171175 — identifiers, structure, computed properties (public domain)

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