trizinc;bis(2-pyridin-2-ylpyridine);hexaacetate

C32H34N4O12Zn3 — CID 139178112

IUPACtrizinc;bis(2-pyridin-2-ylpyridine);hexaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Zn+2].[Zn+2].[Zn+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.6C2H4O2.3Zn/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;6*1-2(3)4;;;/h2*1-8H;6*1H3,(H,3,4);;;/q;;;;;;;;3*+2/p-6
InChIKeyGHISKGDVQULIJN-UHFFFAOYSA-H
MW862.81 g/mol
LogP-3.18
Rot. Bonds2

About trizinc;bis(2-pyridin-2-ylpyridine);hexaacetate

trizinc;bis(2-pyridin-2-ylpyridine);hexaacetate (PubChem CID 139178112) has the molecular formula C32H34N4O12Zn3 and a molecular weight of 862.81 g/mol. Its IUPAC name is trizinc;bis(2-pyridin-2-ylpyridine);hexaacetate.

Molecular Properties

Compound Nametrizinc;bis(2-pyridin-2-ylpyridine);hexaacetate
PubChem CID139178112
Molecular FormulaC32H34N4O12Zn3
Molecular Weight862.81 g/mol
Exact Mass858.00
IUPAC Nametrizinc;bis(2-pyridin-2-ylpyridine);hexaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Zn+2].[Zn+2].[Zn+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.6C2H4O2.3Zn/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;6*1-2(3)4;;;/h2*1-8H;6*1H3,(H,3,4);;;/q;;;;;;;;3*+2/p-6
InChIKeyGHISKGDVQULIJN-UHFFFAOYSA-H
XLogP-3.18
TPSA292.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.81
LogP ≤ 5-3.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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 trizinc;bis(2-pyridin-2-ylpyridine);hexaacetate?
The IUPAC name of trizinc;bis(2-pyridin-2-ylpyridine);hexaacetate (CID 139178112) is trizinc;bis(2-pyridin-2-ylpyridine);hexaacetate.
What is the SMILES notation for trizinc;bis(2-pyridin-2-ylpyridine);hexaacetate?
The canonical SMILES for trizinc;bis(2-pyridin-2-ylpyridine);hexaacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Zn+2].[Zn+2].[Zn+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of trizinc;bis(2-pyridin-2-ylpyridine);hexaacetate?
The InChIKey is GHISKGDVQULIJN-UHFFFAOYSA-H. The full InChI is InChI=1S/2C10H8N2.6C2H4O2.3Zn/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;6*1-2(3)4;;;/h2*1-8H;6*1H3,(H,3,4);;;/q;;;;;;;;3*+2/p-6.
What are the key properties of trizinc;bis(2-pyridin-2-ylpyridine);hexaacetate?
trizinc;bis(2-pyridin-2-ylpyridine);hexaacetate has a molecular weight of 862.81 g/mol, XLogP of -3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for trizinc;bis(2-pyridin-2-ylpyridine);hexaacetate is sourced from PubChem (CID 139178112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).