tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1,10-phenanthroline-5,6-dione;toluene;yttrium(3+)

C34H17F18N2O8Y — CID 139172879

IUPACtris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1,10-phenanthroline-5,6-dione;toluene;yttrium(3+)
SMILESCc1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C1C(=O)c2cccnc2-c2ncccc21.[Y+3]
InChIInChI=1S/C12H6N2O2.C7H8.3C5H2F6O2.Y/c15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;1-7-5-3-2-4-6-7;3*6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-6H;2-6H,1H3;3*1,12H;/q;;;;;+3/p-3/b;;3*2-1-;
InChIKeyCASVMRAAIYXVBS-MWYUNGSXSA-K
MW1012.39 g/mol
LogP6.29
Rot. Bonds3

About tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1,10-phenanthroline-5,6-dione;toluene;yttrium(3+)

tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1,10-phenanthroline-5,6-dione;toluene;yttrium(3+) (PubChem CID 139172879) has the molecular formula C34H17F18N2O8Y and a molecular weight of 1012.39 g/mol. Its IUPAC name is tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1,10-phenanthroline-5,6-dione;toluene;yttrium(3+).

Molecular Properties

Compound Nametris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1,10-phenanthroline-5,6-dione;toluene;yttrium(3+)
PubChem CID139172879
Molecular FormulaC34H17F18N2O8Y
Molecular Weight1012.39 g/mol
Exact Mass1011.98
IUPAC Nametris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1,10-phenanthroline-5,6-dione;toluene;yttrium(3+)
SMILESCc1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C1C(=O)c2cccnc2-c2ncccc21.[Y+3]
InChIInChI=1S/C12H6N2O2.C7H8.3C5H2F6O2.Y/c15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;1-7-5-3-2-4-6-7;3*6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-6H;2-6H,1H3;3*1,12H;/q;;;;;+3/p-3/b;;3*2-1-;
InChIKeyCASVMRAAIYXVBS-MWYUNGSXSA-K
XLogP6.29
TPSA180.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.39
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,10-Phenanthroline-5,6-dione
CID 72810
1-{4-[4-(3-Trifluoromethylphenyl)piperazin-1-yl]butyl}-1,5,6,7-tetrahydroindol-4-one
CID 9931885
1-[2-(Dimethylamino)ethyl]pyrrolo[2,3-g]quinoline-4,9-dione
CID 49798602
(2,2'-Dipyridyl-N,N')bis(1,1,1-trifluoro-4-phenylbutane-2,4-dionato-O,O')manganese(II)
CID 139056918
dysprosium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
CID 139144016
erbium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
CID 139200635
(1R,9R)-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
CID 168302785
(1S,9S)-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
CID 168302786
dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-oxobut-2-en-2-olate)
CID 168339180
(1S,9S)-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;samarium(3+);tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
CID 168343730
dysprosium(3+);5-methyl-2-(5-methyl-2-pyridinyl)pyridine;tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate)
CID 168343811
1,10-Phenanthroline-5,6-dione ethanol monosolvate
CID 139086549

Frequently Asked Questions

What is the IUPAC name of tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1,10-phenanthroline-5,6-dione;toluene;yttrium(3+)?
The IUPAC name of tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1,10-phenanthroline-5,6-dione;toluene;yttrium(3+) (CID 139172879) is tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1,10-phenanthroline-5,6-dione;toluene;yttrium(3+).
What is the SMILES notation for tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1,10-phenanthroline-5,6-dione;toluene;yttrium(3+)?
The canonical SMILES for tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1,10-phenanthroline-5,6-dione;toluene;yttrium(3+) is Cc1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C1C(=O)c2cccnc2-c2ncccc21.[Y+3].
What is the InChIKey of tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1,10-phenanthroline-5,6-dione;toluene;yttrium(3+)?
The InChIKey is CASVMRAAIYXVBS-MWYUNGSXSA-K. The full InChI is InChI=1S/C12H6N2O2.C7H8.3C5H2F6O2.Y/c15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;1-7-5-3-2-4-6-7;3*6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-6H;2-6H,1H3;3*1,12H;/q;;;;;+3/p-3/b;;3*2-1-;.
What are the key properties of tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1,10-phenanthroline-5,6-dione;toluene;yttrium(3+)?
tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1,10-phenanthroline-5,6-dione;toluene;yttrium(3+) has a molecular weight of 1012.39 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1,10-phenanthroline-5,6-dione;toluene;yttrium(3+) is sourced from PubChem (CID 139172879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).