europium;tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)

C42H45EuF21O6 — CID 10931233

IUPACeuropium;tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(F)(F)C(F)(F)C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(F)(F)C(F)(F)C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(F)(F)C(F)(F)C(F)(F)F.[Eu]
InChIInChI=1S/3C14H15F7O2.Eu/c3*1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21;/h3*6,23H,4-5H2,1-3H3;/b3*9-7-;/t3*6-,11+;/m111./s1
InChIKeyUEMCHUNQCAYUSF-KDMOJBFPSA-N
MW1196.74 g/mol
LogP13.97
Rot. Bonds6

About europium;tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)

europium;tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one) (PubChem CID 10931233) has the molecular formula C42H45EuF21O6 and a molecular weight of 1196.74 g/mol. Its IUPAC name is europium;tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one).

Molecular Properties

Compound Nameeuropium;tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)
PubChem CID10931233
Molecular FormulaC42H45EuF21O6
Molecular Weight1196.74 g/mol
Exact Mass1197.21
IUPAC Nameeuropium;tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(F)(F)C(F)(F)C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(F)(F)C(F)(F)C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(F)(F)C(F)(F)C(F)(F)F.[Eu]
InChIInChI=1S/3C14H15F7O2.Eu/c3*1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21;/h3*6,23H,4-5H2,1-3H3;/b3*9-7-;/t3*6-,11+;/m111./s1
InChIKeyUEMCHUNQCAYUSF-KDMOJBFPSA-N
XLogP13.97
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001196.74
LogP ≤ 513.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of europium;tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)?
The IUPAC name of europium;tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one) (CID 10931233) is europium;tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one).
What is the SMILES notation for europium;tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)?
The canonical SMILES for europium;tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one) is CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(F)(F)C(F)(F)C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(F)(F)C(F)(F)C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(F)(F)C(F)(F)C(F)(F)F.[Eu].
What is the InChIKey of europium;tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)?
The InChIKey is UEMCHUNQCAYUSF-KDMOJBFPSA-N. The full InChI is InChI=1S/3C14H15F7O2.Eu/c3*1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21;/h3*6,23H,4-5H2,1-3H3;/b3*9-7-;/t3*6-,11+;/m111./s1.
What are the key properties of europium;tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)?
europium;tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one) has a molecular weight of 1196.74 g/mol, XLogP of 13.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for europium;tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one) is sourced from PubChem (CID 10931233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).