cerium(3+);tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)

C30H30CeF21O6 — CID 133108956

IUPACcerium(3+);tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)
SMILESCC(C)(C)/C([O-])=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)/C([O-])=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)/C([O-])=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.[Ce+3]
InChIInChI=1S/3C10H11F7O2.Ce/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3*4,18H,1-3H3;/q;;;+3/p-3/b3*5-4-;
InChIKeyOATUNDOXFVZWSB-VNGPFPIXSA-K
MW1025.64 g/mol
LogP8.04
Rot. Bonds9

About cerium(3+);tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)

cerium(3+);tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate) (PubChem CID 133108956) has the molecular formula C30H30CeF21O6 and a molecular weight of 1025.64 g/mol. Its IUPAC name is cerium(3+);tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate).

Molecular Properties

Compound Namecerium(3+);tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)
PubChem CID133108956
Molecular FormulaC30H30CeF21O6
Molecular Weight1025.64 g/mol
Exact Mass1025.08
IUPAC Namecerium(3+);tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)
SMILESCC(C)(C)/C([O-])=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)/C([O-])=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)/C([O-])=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.[Ce+3]
InChIInChI=1S/3C10H11F7O2.Ce/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3*4,18H,1-3H3;/q;;;+3/p-3/b3*5-4-;
InChIKeyOATUNDOXFVZWSB-VNGPFPIXSA-K
XLogP8.04
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.64
LogP ≤ 58.04
H-Bond Donors ≤ 50
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 cerium(3+);tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)?
The IUPAC name of cerium(3+);tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate) (CID 133108956) is cerium(3+);tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate).
What is the SMILES notation for cerium(3+);tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)?
The canonical SMILES for cerium(3+);tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate) is CC(C)(C)/C([O-])=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)/C([O-])=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)/C([O-])=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.[Ce+3].
What is the InChIKey of cerium(3+);tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)?
The InChIKey is OATUNDOXFVZWSB-VNGPFPIXSA-K. The full InChI is InChI=1S/3C10H11F7O2.Ce/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3*4,18H,1-3H3;/q;;;+3/p-3/b3*5-4-;.
What are the key properties of cerium(3+);tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)?
cerium(3+);tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate) has a molecular weight of 1025.64 g/mol, XLogP of 8.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cerium(3+);tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate) is sourced from PubChem (CID 133108956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).