bis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)

C15H15F9Fe2O6+6 — CID 170920124

IUPACbis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
SMILESCC(=O)C=C(O)C(F)(F)F.CC(=O)C=C(O)C(F)(F)F.CC(=O)C=C(O)C(F)(F)F.[Fe+3].[Fe+3]
InChIInChI=1S/3C5H5F3O2.2Fe/c3*1-3(9)2-4(10)5(6,7)8;;/h3*2,10H,1H3;;/q;;;2*+3
InChIKeyUPOIKDSDGIHSOC-UHFFFAOYSA-N
MW573.95 g/mol
LogP4.73
Rot. Bonds3

About bis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)

bis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one) (PubChem CID 170920124) has the molecular formula C15H15F9Fe2O6+6 and a molecular weight of 573.95 g/mol. Its IUPAC name is bis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one).

Molecular Properties

Compound Namebis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
PubChem CID170920124
Molecular FormulaC15H15F9Fe2O6+6
Molecular Weight573.95 g/mol
Exact Mass573.94
IUPAC Namebis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
SMILESCC(=O)C=C(O)C(F)(F)F.CC(=O)C=C(O)C(F)(F)F.CC(=O)C=C(O)C(F)(F)F.[Fe+3].[Fe+3]
InChIInChI=1S/3C5H5F3O2.2Fe/c3*1-3(9)2-4(10)5(6,7)8;;/h3*2,10H,1H3;;/q;;;2*+3
InChIKeyUPOIKDSDGIHSOC-UHFFFAOYSA-N
XLogP4.73
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.95
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)?
The IUPAC name of bis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one) (CID 170920124) is bis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one).
What is the SMILES notation for bis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)?
The canonical SMILES for bis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one) is CC(=O)C=C(O)C(F)(F)F.CC(=O)C=C(O)C(F)(F)F.CC(=O)C=C(O)C(F)(F)F.[Fe+3].[Fe+3].
What is the InChIKey of bis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)?
The InChIKey is UPOIKDSDGIHSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H5F3O2.2Fe/c3*1-3(9)2-4(10)5(6,7)8;;/h3*2,10H,1H3;;/q;;;2*+3.
What are the key properties of bis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)?
bis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one) has a molecular weight of 573.95 g/mol, XLogP of 4.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one) is sourced from PubChem (CID 170920124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).