tris[[(Z)-8,8,8-trideuterio-1,1,1,2,2,3,3-heptafluoro-6-oxo-7,7-bis(trideuteriomethyl)oct-4-en-4-yl]oxy]praseodymium

C30H30F21O6Pr — CID 137242863

IUPACtris[[(Z)-8,8,8-trideuterio-1,1,1,2,2,3,3-heptafluoro-6-oxo-7,7-bis(trideuteriomethyl)oct-4-en-4-yl]oxy]praseodymium
SMILES[2H]C([2H])([2H])C(C(=O)/C=C(\O[Pr](O/C(=C\C(=O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C(F)(F)C(F)(F)C(F)(F)F)O/C(=C\C(=O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/3C10H11F7O2.Pr/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3*4,19H,1-3H3;/q;;;+3/p-3/b3*6-4-;/i3*1D3,2D3,3D3;
InChIKeyAXAOXUFTLNFOHV-JHQPOVGHSA-K
MW1053.59 g/mol
LogP11.40
Rot. Bonds15

About tris[[(Z)-8,8,8-trideuterio-1,1,1,2,2,3,3-heptafluoro-6-oxo-7,7-bis(trideuteriomethyl)oct-4-en-4-yl]oxy]praseodymium

tris[[(Z)-8,8,8-trideuterio-1,1,1,2,2,3,3-heptafluoro-6-oxo-7,7-bis(trideuteriomethyl)oct-4-en-4-yl]oxy]praseodymium (PubChem CID 137242863) has the molecular formula C30H30F21O6Pr and a molecular weight of 1053.59 g/mol. Its IUPAC name is tris[[(Z)-8,8,8-trideuterio-1,1,1,2,2,3,3-heptafluoro-6-oxo-7,7-bis(trideuteriomethyl)oct-4-en-4-yl]oxy]praseodymium.

Molecular Properties

Compound Nametris[[(Z)-8,8,8-trideuterio-1,1,1,2,2,3,3-heptafluoro-6-oxo-7,7-bis(trideuteriomethyl)oct-4-en-4-yl]oxy]praseodymium
PubChem CID137242863
Molecular FormulaC30H30F21O6Pr
Molecular Weight1053.59 g/mol
Exact Mass1053.25
IUPAC Nametris[[(Z)-8,8,8-trideuterio-1,1,1,2,2,3,3-heptafluoro-6-oxo-7,7-bis(trideuteriomethyl)oct-4-en-4-yl]oxy]praseodymium
SMILES[2H]C([2H])([2H])C(C(=O)/C=C(\O[Pr](O/C(=C\C(=O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C(F)(F)C(F)(F)C(F)(F)F)O/C(=C\C(=O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/3C10H11F7O2.Pr/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3*4,19H,1-3H3;/q;;;+3/p-3/b3*6-4-;/i3*1D3,2D3,3D3;
InChIKeyAXAOXUFTLNFOHV-JHQPOVGHSA-K
XLogP11.40
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.59
LogP ≤ 511.40
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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Related Compounds

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CID 131675366
Barium bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)
CID 50911957
Praseodymium, tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionato-kappaO3,kappaO5)-
CID 5489969
Tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionato)ytterbium
CID 6510275
La(fod)3
CID 15259245
Copper(2+) bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)
CID 53395458
Calcium (3E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate (3Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate (1/1/1)
CID 138395370
dysprosium(3+);tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)
CID 73995065
Cerium, tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionato-betaO3,betaO5)-
CID 133108956
Yttrium, tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionato-betaO,betaO')-
CID 133108968
tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate);neodymium(3+)
CID 138395066

Frequently Asked Questions

What is the IUPAC name of tris[[(Z)-8,8,8-trideuterio-1,1,1,2,2,3,3-heptafluoro-6-oxo-7,7-bis(trideuteriomethyl)oct-4-en-4-yl]oxy]praseodymium?
The IUPAC name of tris[[(Z)-8,8,8-trideuterio-1,1,1,2,2,3,3-heptafluoro-6-oxo-7,7-bis(trideuteriomethyl)oct-4-en-4-yl]oxy]praseodymium (CID 137242863) is tris[[(Z)-8,8,8-trideuterio-1,1,1,2,2,3,3-heptafluoro-6-oxo-7,7-bis(trideuteriomethyl)oct-4-en-4-yl]oxy]praseodymium.
What is the SMILES notation for tris[[(Z)-8,8,8-trideuterio-1,1,1,2,2,3,3-heptafluoro-6-oxo-7,7-bis(trideuteriomethyl)oct-4-en-4-yl]oxy]praseodymium?
The canonical SMILES for tris[[(Z)-8,8,8-trideuterio-1,1,1,2,2,3,3-heptafluoro-6-oxo-7,7-bis(trideuteriomethyl)oct-4-en-4-yl]oxy]praseodymium is [2H]C([2H])([2H])C(C(=O)/C=C(\O[Pr](O/C(=C\C(=O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C(F)(F)C(F)(F)C(F)(F)F)O/C(=C\C(=O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of tris[[(Z)-8,8,8-trideuterio-1,1,1,2,2,3,3-heptafluoro-6-oxo-7,7-bis(trideuteriomethyl)oct-4-en-4-yl]oxy]praseodymium?
The InChIKey is AXAOXUFTLNFOHV-JHQPOVGHSA-K. The full InChI is InChI=1S/3C10H11F7O2.Pr/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3*4,19H,1-3H3;/q;;;+3/p-3/b3*6-4-;/i3*1D3,2D3,3D3;.
What are the key properties of tris[[(Z)-8,8,8-trideuterio-1,1,1,2,2,3,3-heptafluoro-6-oxo-7,7-bis(trideuteriomethyl)oct-4-en-4-yl]oxy]praseodymium?
tris[[(Z)-8,8,8-trideuterio-1,1,1,2,2,3,3-heptafluoro-6-oxo-7,7-bis(trideuteriomethyl)oct-4-en-4-yl]oxy]praseodymium has a molecular weight of 1053.59 g/mol, XLogP of 11.40, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[(Z)-8,8,8-trideuterio-1,1,1,2,2,3,3-heptafluoro-6-oxo-7,7-bis(trideuteriomethyl)oct-4-en-4-yl]oxy]praseodymium is sourced from PubChem (CID 137242863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).