tetrakis(2,6-ditert-butylphenolate);bis(iron(2+));tetrakis(pyridine)

C76H104Fe2N4O4 — CID 139135847

IUPACtetrakis(2,6-ditert-butylphenolate);bis(iron(2+));tetrakis(pyridine)
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1[O-].CC(C)(C)c1cccc(C(C)(C)C)c1[O-].CC(C)(C)c1cccc(C(C)(C)C)c1[O-].CC(C)(C)c1cccc(C(C)(C)C)c1[O-].[Fe+2].[Fe+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/4C14H22O.4C5H5N.2Fe/c4*1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;4*1-2-4-6-5-3-1;;/h4*7-9,15H,1-6H3;4*1-5H;;/q;;;;;;;;2*+2/p-4
InChIKeyLFUMDPJIPFHQMY-UHFFFAOYSA-J
MW1249.38 g/mol
LogP17.74
Rot. Bonds

About tetrakis(2,6-ditert-butylphenolate);bis(iron(2+));tetrakis(pyridine)

tetrakis(2,6-ditert-butylphenolate);bis(iron(2+));tetrakis(pyridine) (PubChem CID 139135847) has the molecular formula C76H104Fe2N4O4 and a molecular weight of 1249.38 g/mol. Its IUPAC name is tetrakis(2,6-ditert-butylphenolate);bis(iron(2+));tetrakis(pyridine).

Molecular Properties

Compound Nametetrakis(2,6-ditert-butylphenolate);bis(iron(2+));tetrakis(pyridine)
PubChem CID139135847
Molecular FormulaC76H104Fe2N4O4
Molecular Weight1249.38 g/mol
Exact Mass1248.68
IUPAC Nametetrakis(2,6-ditert-butylphenolate);bis(iron(2+));tetrakis(pyridine)
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1[O-].CC(C)(C)c1cccc(C(C)(C)C)c1[O-].CC(C)(C)c1cccc(C(C)(C)C)c1[O-].CC(C)(C)c1cccc(C(C)(C)C)c1[O-].[Fe+2].[Fe+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/4C14H22O.4C5H5N.2Fe/c4*1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;4*1-2-4-6-5-3-1;;/h4*7-9,15H,1-6H3;4*1-5H;;/q;;;;;;;;2*+2/p-4
InChIKeyLFUMDPJIPFHQMY-UHFFFAOYSA-J
XLogP17.74
TPSA143.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001249.38
LogP ≤ 517.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 tetrakis(2,6-ditert-butylphenolate);bis(iron(2+));tetrakis(pyridine)?
The IUPAC name of tetrakis(2,6-ditert-butylphenolate);bis(iron(2+));tetrakis(pyridine) (CID 139135847) is tetrakis(2,6-ditert-butylphenolate);bis(iron(2+));tetrakis(pyridine).
What is the SMILES notation for tetrakis(2,6-ditert-butylphenolate);bis(iron(2+));tetrakis(pyridine)?
The canonical SMILES for tetrakis(2,6-ditert-butylphenolate);bis(iron(2+));tetrakis(pyridine) is CC(C)(C)c1cccc(C(C)(C)C)c1[O-].CC(C)(C)c1cccc(C(C)(C)C)c1[O-].CC(C)(C)c1cccc(C(C)(C)C)c1[O-].CC(C)(C)c1cccc(C(C)(C)C)c1[O-].[Fe+2].[Fe+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of tetrakis(2,6-ditert-butylphenolate);bis(iron(2+));tetrakis(pyridine)?
The InChIKey is LFUMDPJIPFHQMY-UHFFFAOYSA-J. The full InChI is InChI=1S/4C14H22O.4C5H5N.2Fe/c4*1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;4*1-2-4-6-5-3-1;;/h4*7-9,15H,1-6H3;4*1-5H;;/q;;;;;;;;2*+2/p-4.
What are the key properties of tetrakis(2,6-ditert-butylphenolate);bis(iron(2+));tetrakis(pyridine)?
tetrakis(2,6-ditert-butylphenolate);bis(iron(2+));tetrakis(pyridine) has a molecular weight of 1249.38 g/mol, XLogP of 17.74, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,6-ditert-butylphenolate);bis(iron(2+));tetrakis(pyridine) is sourced from PubChem (CID 139135847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).