iron(2+);bis(2-methylphenolate);tris(pyridine)

C29H29FeN3O2 — CID 139135842

IUPACiron(2+);bis(2-methylphenolate);tris(pyridine)
SMILESCc1ccccc1[O-].Cc1ccccc1[O-].[Fe+2].c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C7H8O.3C5H5N.Fe/c2*1-6-4-2-3-5-7(6)8;3*1-2-4-6-5-3-1;/h2*2-5,8H,1H3;3*1-5H;/q;;;;;+2/p-2
InChIKeyUFTSBDVYSJEIJM-UHFFFAOYSA-L
MW507.42 g/mol
LogP5.38
Rot. Bonds

About iron(2+);bis(2-methylphenolate);tris(pyridine)

iron(2+);bis(2-methylphenolate);tris(pyridine) (PubChem CID 139135842) has the molecular formula C29H29FeN3O2 and a molecular weight of 507.42 g/mol. Its IUPAC name is iron(2+);bis(2-methylphenolate);tris(pyridine).

Molecular Properties

Compound Nameiron(2+);bis(2-methylphenolate);tris(pyridine)
PubChem CID139135842
Molecular FormulaC29H29FeN3O2
Molecular Weight507.42 g/mol
Exact Mass507.16
IUPAC Nameiron(2+);bis(2-methylphenolate);tris(pyridine)
SMILESCc1ccccc1[O-].Cc1ccccc1[O-].[Fe+2].c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C7H8O.3C5H5N.Fe/c2*1-6-4-2-3-5-7(6)8;3*1-2-4-6-5-3-1;/h2*2-5,8H,1H3;3*1-5H;/q;;;;;+2/p-2
InChIKeyUFTSBDVYSJEIJM-UHFFFAOYSA-L
XLogP5.38
TPSA84.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.42
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pyridine;1,2,3-trimethylbenzene;hydrochloride
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2,3-dimethylphenol;pyridine
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CID 158771244
ethane;bis(pyridine);toluene
CID 90934596
trisodium;2-methylphenolate;4-methylphenolate
CID 159956775
bis(pyridine);1,4-xylene;hydrobromide
CID 70404637
2-methylpyridine;pyridine
CID 19753594
2-methyl-1-oxidopyridin-1-ium;pyridine
CID 160954375
benzene;bis(pyridine);trimethylborane
CID 91370331
sodium;methanolate;pyridine
CID 23668090
cyclopenta-1,3-diene;iron(2+);2-methylphenolate
CID 174698889
benzene;1,2-xylene
CID 161464493

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(2-methylphenolate);tris(pyridine)?
The IUPAC name of iron(2+);bis(2-methylphenolate);tris(pyridine) (CID 139135842) is iron(2+);bis(2-methylphenolate);tris(pyridine).
What is the SMILES notation for iron(2+);bis(2-methylphenolate);tris(pyridine)?
The canonical SMILES for iron(2+);bis(2-methylphenolate);tris(pyridine) is Cc1ccccc1[O-].Cc1ccccc1[O-].[Fe+2].c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of iron(2+);bis(2-methylphenolate);tris(pyridine)?
The InChIKey is UFTSBDVYSJEIJM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8O.3C5H5N.Fe/c2*1-6-4-2-3-5-7(6)8;3*1-2-4-6-5-3-1;/h2*2-5,8H,1H3;3*1-5H;/q;;;;;+2/p-2.
What are the key properties of iron(2+);bis(2-methylphenolate);tris(pyridine)?
iron(2+);bis(2-methylphenolate);tris(pyridine) has a molecular weight of 507.42 g/mol, XLogP of 5.38, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(2-methylphenolate);tris(pyridine) is sourced from PubChem (CID 139135842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).