tris((E)-1,1,1,3,5,5-hexafluoro-4-hydroxypent-3-en-2-one);neodymium

C15H6F18NdO6 — CID 165402745

IUPACtris((E)-1,1,1,3,5,5-hexafluoro-4-hydroxypent-3-en-2-one);neodymium
SMILESO=C(/C(F)=C(\O)C(F)F)C(F)(F)F.O=C(/C(F)=C(\O)C(F)F)C(F)(F)F.O=C(/C(F)=C(\O)C(F)F)C(F)(F)F.[Nd]
InChIInChI=1S/3C5H2F6O2.Nd/c3*6-1(2(12)4(7)8)3(13)5(9,10)11;/h3*4,12H;/b3*2-1+;
InChIKeyUCLWFZGDDCCKKT-VRBCMZOBSA-N
MW768.41 g/mol
LogP6.37
Rot. Bonds6

About tris((E)-1,1,1,3,5,5-hexafluoro-4-hydroxypent-3-en-2-one);neodymium

tris((E)-1,1,1,3,5,5-hexafluoro-4-hydroxypent-3-en-2-one);neodymium (PubChem CID 165402745) has the molecular formula C15H6F18NdO6 and a molecular weight of 768.41 g/mol. Its IUPAC name is tris((E)-1,1,1,3,5,5-hexafluoro-4-hydroxypent-3-en-2-one);neodymium.

Molecular Properties

Compound Nametris((E)-1,1,1,3,5,5-hexafluoro-4-hydroxypent-3-en-2-one);neodymium
PubChem CID165402745
Molecular FormulaC15H6F18NdO6
Molecular Weight768.41 g/mol
Exact Mass765.90
IUPAC Nametris((E)-1,1,1,3,5,5-hexafluoro-4-hydroxypent-3-en-2-one);neodymium
SMILESO=C(/C(F)=C(\O)C(F)F)C(F)(F)F.O=C(/C(F)=C(\O)C(F)F)C(F)(F)F.O=C(/C(F)=C(\O)C(F)F)C(F)(F)F.[Nd]
InChIInChI=1S/3C5H2F6O2.Nd/c3*6-1(2(12)4(7)8)3(13)5(9,10)11;/h3*4,12H;/b3*2-1+;
InChIKeyUCLWFZGDDCCKKT-VRBCMZOBSA-N
XLogP6.37
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.41
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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azane;pentakis(2,2,2-trifluoroacetic acid)
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CID 85392225

Frequently Asked Questions

What is the IUPAC name of tris((E)-1,1,1,3,5,5-hexafluoro-4-hydroxypent-3-en-2-one);neodymium?
The IUPAC name of tris((E)-1,1,1,3,5,5-hexafluoro-4-hydroxypent-3-en-2-one);neodymium (CID 165402745) is tris((E)-1,1,1,3,5,5-hexafluoro-4-hydroxypent-3-en-2-one);neodymium.
What is the SMILES notation for tris((E)-1,1,1,3,5,5-hexafluoro-4-hydroxypent-3-en-2-one);neodymium?
The canonical SMILES for tris((E)-1,1,1,3,5,5-hexafluoro-4-hydroxypent-3-en-2-one);neodymium is O=C(/C(F)=C(\O)C(F)F)C(F)(F)F.O=C(/C(F)=C(\O)C(F)F)C(F)(F)F.O=C(/C(F)=C(\O)C(F)F)C(F)(F)F.[Nd].
What is the InChIKey of tris((E)-1,1,1,3,5,5-hexafluoro-4-hydroxypent-3-en-2-one);neodymium?
The InChIKey is UCLWFZGDDCCKKT-VRBCMZOBSA-N. The full InChI is InChI=1S/3C5H2F6O2.Nd/c3*6-1(2(12)4(7)8)3(13)5(9,10)11;/h3*4,12H;/b3*2-1+;.
What are the key properties of tris((E)-1,1,1,3,5,5-hexafluoro-4-hydroxypent-3-en-2-one);neodymium?
tris((E)-1,1,1,3,5,5-hexafluoro-4-hydroxypent-3-en-2-one);neodymium has a molecular weight of 768.41 g/mol, XLogP of 6.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris((E)-1,1,1,3,5,5-hexafluoro-4-hydroxypent-3-en-2-one);neodymium is sourced from PubChem (CID 165402745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).