hexakis(2,2-dimethylpropanoate);iron(2+);bis(iron(3+));oxygen(2-);tris(pyridine)

C45H69Fe3N3O13 — CID 139120457

IUPAChexakis(2,2-dimethylpropanoate);iron(2+);bis(iron(3+));oxygen(2-);tris(pyridine)
SMILESCC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].[Fe+2].[Fe+3].[Fe+3].[O-2].c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/3C5H5N.6C5H10O2.3Fe.O/c3*1-2-4-6-5-3-1;6*1-5(2,3)4(6)7;;;;/h3*1-5H;6*1-3H3,(H,6,7);;;;/q;;;;;;;;;+2;2*+3;-2/p-6
InChIKeyCTEVKSGMEAKJQJ-UHFFFAOYSA-H
MW1027.59 g/mol
LogP1.81
Rot. Bonds

About hexakis(2,2-dimethylpropanoate);iron(2+);bis(iron(3+));oxygen(2-);tris(pyridine)

hexakis(2,2-dimethylpropanoate);iron(2+);bis(iron(3+));oxygen(2-);tris(pyridine) (PubChem CID 139120457) has the molecular formula C45H69Fe3N3O13 and a molecular weight of 1027.59 g/mol. Its IUPAC name is hexakis(2,2-dimethylpropanoate);iron(2+);bis(iron(3+));oxygen(2-);tris(pyridine).

Molecular Properties

Compound Namehexakis(2,2-dimethylpropanoate);iron(2+);bis(iron(3+));oxygen(2-);tris(pyridine)
PubChem CID139120457
Molecular FormulaC45H69Fe3N3O13
Molecular Weight1027.59 g/mol
Exact Mass1027.29
IUPAC Namehexakis(2,2-dimethylpropanoate);iron(2+);bis(iron(3+));oxygen(2-);tris(pyridine)
SMILESCC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].[Fe+2].[Fe+3].[Fe+3].[O-2].c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/3C5H5N.6C5H10O2.3Fe.O/c3*1-2-4-6-5-3-1;6*1-5(2,3)4(6)7;;;;/h3*1-5H;6*1-3H3,(H,6,7);;;;/q;;;;;;;;;+2;2*+3;-2/p-6
InChIKeyCTEVKSGMEAKJQJ-UHFFFAOYSA-H
XLogP1.81
TPSA307.95 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.59
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 hexakis(2,2-dimethylpropanoate);iron(2+);bis(iron(3+));oxygen(2-);tris(pyridine)?
The IUPAC name of hexakis(2,2-dimethylpropanoate);iron(2+);bis(iron(3+));oxygen(2-);tris(pyridine) (CID 139120457) is hexakis(2,2-dimethylpropanoate);iron(2+);bis(iron(3+));oxygen(2-);tris(pyridine).
What is the SMILES notation for hexakis(2,2-dimethylpropanoate);iron(2+);bis(iron(3+));oxygen(2-);tris(pyridine)?
The canonical SMILES for hexakis(2,2-dimethylpropanoate);iron(2+);bis(iron(3+));oxygen(2-);tris(pyridine) is CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].[Fe+2].[Fe+3].[Fe+3].[O-2].c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of hexakis(2,2-dimethylpropanoate);iron(2+);bis(iron(3+));oxygen(2-);tris(pyridine)?
The InChIKey is CTEVKSGMEAKJQJ-UHFFFAOYSA-H. The full InChI is InChI=1S/3C5H5N.6C5H10O2.3Fe.O/c3*1-2-4-6-5-3-1;6*1-5(2,3)4(6)7;;;;/h3*1-5H;6*1-3H3,(H,6,7);;;;/q;;;;;;;;;+2;2*+3;-2/p-6.
What are the key properties of hexakis(2,2-dimethylpropanoate);iron(2+);bis(iron(3+));oxygen(2-);tris(pyridine)?
hexakis(2,2-dimethylpropanoate);iron(2+);bis(iron(3+));oxygen(2-);tris(pyridine) has a molecular weight of 1027.59 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2,2-dimethylpropanoate);iron(2+);bis(iron(3+));oxygen(2-);tris(pyridine) is sourced from PubChem (CID 139120457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).