iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione)

C33H39FeN3O6+3 — CID 159970189

IUPACiron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione)
SMILESCC(=O)C(Cc1cccnc1)C(C)=O.CC(=O)C(Cc1cccnc1)C(C)=O.CC(=O)C(Cc1cccnc1)C(C)=O.[Fe+3]
InChIInChI=1S/3C11H13NO2.Fe/c3*1-8(13)11(9(2)14)6-10-4-3-5-12-7-10;/h3*3-5,7,11H,6H2,1-2H3;/q;;;+3
InChIKeyOELDXJMAGLUOQQ-UHFFFAOYSA-N
MW629.54 g/mol
LogP4.25
Rot. Bonds12

About iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione)

iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione) (PubChem CID 159970189) has the molecular formula C33H39FeN3O6+3 and a molecular weight of 629.54 g/mol. Its IUPAC name is iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione).

Molecular Properties

Compound Nameiron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione)
PubChem CID159970189
Molecular FormulaC33H39FeN3O6+3
Molecular Weight629.54 g/mol
Exact Mass629.22
IUPAC Nameiron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione)
SMILESCC(=O)C(Cc1cccnc1)C(C)=O.CC(=O)C(Cc1cccnc1)C(C)=O.CC(=O)C(Cc1cccnc1)C(C)=O.[Fe+3]
InChIInChI=1S/3C11H13NO2.Fe/c3*1-8(13)11(9(2)14)6-10-4-3-5-12-7-10;/h3*3-5,7,11H,6H2,1-2H3;/q;;;+3
InChIKeyOELDXJMAGLUOQQ-UHFFFAOYSA-N
XLogP4.25
TPSA141.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.54
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-(aminomethyl)-4-pyridin-3-ylbutan-2-one
CID 86775823
3-(methylamino)-4-pyridin-3-ylbutan-2-one
CID 22974289
2-methyl-1-pyridin-3-ylpentan-3-one
CID 57063498
2-methoxyethyl (2R)-2-amino-3-pyridin-3-ylpropanoate
CID 142428515
2-amino-N-ethyl-3-pyridin-3-ylpropanamide
CID 129276971
N-(1-oxo-3-pyridin-3-ylpropan-2-yl)acetamide
CID 21464846
1-pyridin-3-ylpropane-2-sulfonic acid
CID 162352665
(2S)-4-methyl-2-[methyl(propan-2-yl)amino]-1-pyridin-3-ylpentan-3-one
CID 177080585
2-methyl-1-phenyl-3-pyridin-3-ylpropan-1-one
CID 104845055
2-pyridin-3-ylacetyl chloride
CID 14697475
3-(2,2-dimethoxyethyl)pyridine
CID 118705230
3-amino-N,N-diethyl-2-oxo-4-pyridin-3-ylbutanamide
CID 143418820

Frequently Asked Questions

What is the IUPAC name of iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione)?
The IUPAC name of iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione) (CID 159970189) is iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione).
What is the SMILES notation for iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione)?
The canonical SMILES for iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione) is CC(=O)C(Cc1cccnc1)C(C)=O.CC(=O)C(Cc1cccnc1)C(C)=O.CC(=O)C(Cc1cccnc1)C(C)=O.[Fe+3].
What is the InChIKey of iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione)?
The InChIKey is OELDXJMAGLUOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H13NO2.Fe/c3*1-8(13)11(9(2)14)6-10-4-3-5-12-7-10;/h3*3-5,7,11H,6H2,1-2H3;/q;;;+3.
What are the key properties of iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione)?
iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione) has a molecular weight of 629.54 g/mol, XLogP of 4.25, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione) is sourced from PubChem (CID 159970189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).