bis(2,6-dimethylphenolate);iron(2+);tris(pyridine)

C31H33FeN3O2 — CID 139135845

IUPACbis(2,6-dimethylphenolate);iron(2+);tris(pyridine)
SMILESCc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].[Fe+2].c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C8H10O.3C5H5N.Fe/c2*1-6-4-3-5-7(2)8(6)9;3*1-2-4-6-5-3-1;/h2*3-5,9H,1-2H3;3*1-5H;/q;;;;;+2/p-2
InChIKeyYOCYGKZBHYLLQK-UHFFFAOYSA-L
MW535.47 g/mol
LogP6.00
Rot. Bonds

About bis(2,6-dimethylphenolate);iron(2+);tris(pyridine)

bis(2,6-dimethylphenolate);iron(2+);tris(pyridine) (PubChem CID 139135845) has the molecular formula C31H33FeN3O2 and a molecular weight of 535.47 g/mol. Its IUPAC name is bis(2,6-dimethylphenolate);iron(2+);tris(pyridine).

Molecular Properties

Compound Namebis(2,6-dimethylphenolate);iron(2+);tris(pyridine)
PubChem CID139135845
Molecular FormulaC31H33FeN3O2
Molecular Weight535.47 g/mol
Exact Mass535.19
IUPAC Namebis(2,6-dimethylphenolate);iron(2+);tris(pyridine)
SMILESCc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].[Fe+2].c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C8H10O.3C5H5N.Fe/c2*1-6-4-3-5-7(2)8(6)9;3*1-2-4-6-5-3-1;/h2*3-5,9H,1-2H3;3*1-5H;/q;;;;;+2/p-2
InChIKeyYOCYGKZBHYLLQK-UHFFFAOYSA-L
XLogP6.00
TPSA84.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 56.00
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

3-(3,5-Dimethyl-4-hydroxybenzylidene)anabaseine
CID 135869163
3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenol
CID 118352515
2-[[3-[(2-Hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 44532524
2-[6-(3-Hydroxyphenyl)-4-pyridin-2-yl-2-pyridinyl]phenol
CID 137091036
3-[6-(5-methyl-6-pyridin-3-yl-3-pyridinyl)-5-[(E)-2-phenylethenyl]-3-pyridinyl]phenol
CID 162661295
Nickel, (benzenecarbothioic acid ((2-hydroxyphenyl)methylene)hydrazidato(2-))(pyridine)-, (SP-4-2)-
CID 9589028
Beryllium;2-pyridin-2-ylphenolate
CID 100943966
2-[6-(2-Hydroxyphenyl)-4-pyridin-2-yl-2-pyridinyl]phenol
CID 137091035
2-[6-(2-Hydroxyphenyl)-4-pyridin-3-yl-2-pyridinyl]phenol
CID 137091040
2-[(E)-hydroxyiminomethyl]-4-methyl-6-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenol
CID 172463181
2,6-Bis(bis(2-pyridylmethyl)aminomethyl)-4-methylphenol
CID 11756790
Cobalt, ((alpha,alpha'-(ethylenedinitrilo)di-o-cresolato)(2-))(pyridine)-, stereoisomer
CID 498126

Frequently Asked Questions

What is the IUPAC name of bis(2,6-dimethylphenolate);iron(2+);tris(pyridine)?
The IUPAC name of bis(2,6-dimethylphenolate);iron(2+);tris(pyridine) (CID 139135845) is bis(2,6-dimethylphenolate);iron(2+);tris(pyridine).
What is the SMILES notation for bis(2,6-dimethylphenolate);iron(2+);tris(pyridine)?
The canonical SMILES for bis(2,6-dimethylphenolate);iron(2+);tris(pyridine) is Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].[Fe+2].c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of bis(2,6-dimethylphenolate);iron(2+);tris(pyridine)?
The InChIKey is YOCYGKZBHYLLQK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H10O.3C5H5N.Fe/c2*1-6-4-3-5-7(2)8(6)9;3*1-2-4-6-5-3-1;/h2*3-5,9H,1-2H3;3*1-5H;/q;;;;;+2/p-2.
What are the key properties of bis(2,6-dimethylphenolate);iron(2+);tris(pyridine)?
bis(2,6-dimethylphenolate);iron(2+);tris(pyridine) has a molecular weight of 535.47 g/mol, XLogP of 6.00, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethylphenolate);iron(2+);tris(pyridine) is sourced from PubChem (CID 139135845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).