bis(2,6-di(propan-2-yl)phenolate);iron(2+);tris(pyridine)

C39H49FeN3O2 — CID 139135846

IUPACbis(2,6-di(propan-2-yl)phenolate);iron(2+);tris(pyridine)
SMILESCC(C)c1cccc(C(C)C)c1[O-].CC(C)c1cccc(C(C)C)c1[O-].[Fe+2].c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C12H18O.3C5H5N.Fe/c2*1-8(2)10-6-5-7-11(9(3)4)12(10)13;3*1-2-4-6-5-3-1;/h2*5-9,13H,1-4H3;3*1-5H;/q;;;;;+2/p-2
InChIKeyNAORTFIWZVOJBC-UHFFFAOYSA-L
MW647.68 g/mol
LogP9.26
Rot. Bonds4

About bis(2,6-di(propan-2-yl)phenolate);iron(2+);tris(pyridine)

bis(2,6-di(propan-2-yl)phenolate);iron(2+);tris(pyridine) (PubChem CID 139135846) has the molecular formula C39H49FeN3O2 and a molecular weight of 647.68 g/mol. Its IUPAC name is bis(2,6-di(propan-2-yl)phenolate);iron(2+);tris(pyridine).

Molecular Properties

Compound Namebis(2,6-di(propan-2-yl)phenolate);iron(2+);tris(pyridine)
PubChem CID139135846
Molecular FormulaC39H49FeN3O2
Molecular Weight647.68 g/mol
Exact Mass647.32
IUPAC Namebis(2,6-di(propan-2-yl)phenolate);iron(2+);tris(pyridine)
SMILESCC(C)c1cccc(C(C)C)c1[O-].CC(C)c1cccc(C(C)C)c1[O-].[Fe+2].c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C12H18O.3C5H5N.Fe/c2*1-8(2)10-6-5-7-11(9(3)4)12(10)13;3*1-2-4-6-5-3-1;/h2*5-9,13H,1-4H3;3*1-5H;/q;;;;;+2/p-2
InChIKeyNAORTFIWZVOJBC-UHFFFAOYSA-L
XLogP9.26
TPSA84.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.68
LogP ≤ 59.26
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

2,6-Diisopropyl-4-(2-pyridin-3-yl-vinyl)-phenol
CID 14416585
3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenol
CID 118352515
3-[6-(5-methyl-6-pyridin-3-yl-3-pyridinyl)-5-[(E)-2-phenylethenyl]-3-pyridinyl]phenol
CID 162661295
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
2,6-Dipyridin-3-yl-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
CID 11060708
2,6-Bis{bis(2-pyridylmethyl)aminomethyl}-4-t-butylphenol
CID 12125964
2,6-Bis[4-(4-pyridyl)phenylethynyl]phenol
CID 44224527
2,6-Bis[4-(4-pyridylethynyl)phenylethynyl]phenol
CID 60156318

Frequently Asked Questions

What is the IUPAC name of bis(2,6-di(propan-2-yl)phenolate);iron(2+);tris(pyridine)?
The IUPAC name of bis(2,6-di(propan-2-yl)phenolate);iron(2+);tris(pyridine) (CID 139135846) is bis(2,6-di(propan-2-yl)phenolate);iron(2+);tris(pyridine).
What is the SMILES notation for bis(2,6-di(propan-2-yl)phenolate);iron(2+);tris(pyridine)?
The canonical SMILES for bis(2,6-di(propan-2-yl)phenolate);iron(2+);tris(pyridine) is CC(C)c1cccc(C(C)C)c1[O-].CC(C)c1cccc(C(C)C)c1[O-].[Fe+2].c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of bis(2,6-di(propan-2-yl)phenolate);iron(2+);tris(pyridine)?
The InChIKey is NAORTFIWZVOJBC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H18O.3C5H5N.Fe/c2*1-8(2)10-6-5-7-11(9(3)4)12(10)13;3*1-2-4-6-5-3-1;/h2*5-9,13H,1-4H3;3*1-5H;/q;;;;;+2/p-2.
What are the key properties of bis(2,6-di(propan-2-yl)phenolate);iron(2+);tris(pyridine)?
bis(2,6-di(propan-2-yl)phenolate);iron(2+);tris(pyridine) has a molecular weight of 647.68 g/mol, XLogP of 9.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-di(propan-2-yl)phenolate);iron(2+);tris(pyridine) is sourced from PubChem (CID 139135846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).