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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Related Compounds

cerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
CID 155886786
copper;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
CID 58773962
iron;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one;bis((E)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
CID 159919059
cobalt;bis((Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one);hydrate
CID 54669728
tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+)
CID 159734107
(Z)-5,5,6,6,7,7,7-heptafluoro-4-hydroxyhept-3-en-2-one
CID 12951193
2-hydroxycyclopenta-2,4-dien-1-one;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
CID 123439542
cerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one
CID 156648922
tris((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);praseodymium
CID 6174066
erbium;tris((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one)
CID 102601436
bis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel;hydrate
CID 118797553
tris((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);ytterbium;dihydrate
CID 138375745

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).