zinc;bis(3-carboxybenzoate);2-pyridin-2-ylpyridine

C26H18N2O8Zn — CID 139067301

IUPACzinc;bis(3-carboxybenzoate);2-pyridin-2-ylpyridine
SMILESO=C([O-])c1cccc(C(=O)O)c1.O=C([O-])c1cccc(C(=O)O)c1.[Zn+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.2C8H6O4.Zn/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-8H;2*1-4H,(H,9,10)(H,11,12);/q;;;+2/p-2
InChIKeyYUNJDZHUUSFZAT-UHFFFAOYSA-L
MW551.83 g/mol
LogP1.64
Rot. Bonds5

About zinc;bis(3-carboxybenzoate);2-pyridin-2-ylpyridine

zinc;bis(3-carboxybenzoate);2-pyridin-2-ylpyridine (PubChem CID 139067301) has the molecular formula C26H18N2O8Zn and a molecular weight of 551.83 g/mol. Its IUPAC name is zinc;bis(3-carboxybenzoate);2-pyridin-2-ylpyridine.

Molecular Properties

Compound Namezinc;bis(3-carboxybenzoate);2-pyridin-2-ylpyridine
PubChem CID139067301
Molecular FormulaC26H18N2O8Zn
Molecular Weight551.83 g/mol
Exact Mass550.04
IUPAC Namezinc;bis(3-carboxybenzoate);2-pyridin-2-ylpyridine
SMILESO=C([O-])c1cccc(C(=O)O)c1.O=C([O-])c1cccc(C(=O)O)c1.[Zn+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.2C8H6O4.Zn/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-8H;2*1-4H,(H,9,10)(H,11,12);/q;;;+2/p-2
InChIKeyYUNJDZHUUSFZAT-UHFFFAOYSA-L
XLogP1.64
TPSA180.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.83
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc;bis(3-carboxybenzoate);2-pyridin-2-ylpyridine?
The IUPAC name of zinc;bis(3-carboxybenzoate);2-pyridin-2-ylpyridine (CID 139067301) is zinc;bis(3-carboxybenzoate);2-pyridin-2-ylpyridine.
What is the SMILES notation for zinc;bis(3-carboxybenzoate);2-pyridin-2-ylpyridine?
The canonical SMILES for zinc;bis(3-carboxybenzoate);2-pyridin-2-ylpyridine is O=C([O-])c1cccc(C(=O)O)c1.O=C([O-])c1cccc(C(=O)O)c1.[Zn+2].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of zinc;bis(3-carboxybenzoate);2-pyridin-2-ylpyridine?
The InChIKey is YUNJDZHUUSFZAT-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H8N2.2C8H6O4.Zn/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-8H;2*1-4H,(H,9,10)(H,11,12);/q;;;+2/p-2.
What are the key properties of zinc;bis(3-carboxybenzoate);2-pyridin-2-ylpyridine?
zinc;bis(3-carboxybenzoate);2-pyridin-2-ylpyridine has a molecular weight of 551.83 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(3-carboxybenzoate);2-pyridin-2-ylpyridine is sourced from PubChem (CID 139067301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).