terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);hexakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)

C84H68F18N6O16Tb2-4 — CID 139157834

IUPACterbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);hexakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
SMILESCC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.CC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.[Tb].[Tb]
InChIInChI=1S/2C12H16N3O2.6C10H7F3O2.2Tb/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-5-7-13-8-6-9;6*11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;;/h2*5-8H,1-4H3;6*1-6,15H;;/q2*+1;;;;;;;;/p-6/b;;6*9-6-;;
InChIKeyJKCHWGJTUZEGMH-FJBWVSEJSA-H
MW2077.31 g/mol
LogP13.43
Rot. Bonds14

About terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);hexakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)

terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);hexakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate) (PubChem CID 139157834) has the molecular formula C84H68F18N6O16Tb2-4 and a molecular weight of 2077.31 g/mol. Its IUPAC name is terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);hexakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate).

Molecular Properties

Compound Nameterbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);hexakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
PubChem CID139157834
Molecular FormulaC84H68F18N6O16Tb2-4
Molecular Weight2077.31 g/mol
Exact Mass2076.29
IUPAC Nameterbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);hexakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
SMILESCC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.CC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.[Tb].[Tb]
InChIInChI=1S/2C12H16N3O2.6C10H7F3O2.2Tb/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-5-7-13-8-6-9;6*11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;;/h2*5-8H,1-4H3;6*1-6,15H;;/q2*+1;;;;;;;;/p-6/b;;6*9-6-;;
InChIKeyJKCHWGJTUZEGMH-FJBWVSEJSA-H
XLogP13.43
TPSA358.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002077.31
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);hexakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate) with MolForge

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Launch Full Analysis

Related Compounds

Bis-4-pyridil-nitronylnitroxide-bis-2-phenyl-trifluoroacetylacetonate-copper
CID 139149734
bis(gadolinium(2+));bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);hexakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
CID 139157833
dysprosium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);hexakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
CID 139157835
dioxidanium;dysprosium;hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-(1-oxidopyridin-1-ium-4-yl)imidazole-1,3-diium 1-oxide)
CID 168337827
hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);octane;terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide)
CID 139132021

Frequently Asked Questions

What is the IUPAC name of terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);hexakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)?
The IUPAC name of terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);hexakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate) (CID 139157834) is terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);hexakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate).
What is the SMILES notation for terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);hexakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)?
The canonical SMILES for terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);hexakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate) is CC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.CC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.[Tb].[Tb].
What is the InChIKey of terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);hexakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)?
The InChIKey is JKCHWGJTUZEGMH-FJBWVSEJSA-H. The full InChI is InChI=1S/2C12H16N3O2.6C10H7F3O2.2Tb/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-5-7-13-8-6-9;6*11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;;/h2*5-8H,1-4H3;6*1-6,15H;;/q2*+1;;;;;;;;/p-6/b;;6*9-6-;;.
What are the key properties of terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);hexakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)?
terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);hexakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate) has a molecular weight of 2077.31 g/mol, XLogP of 13.43, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);hexakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate) is sourced from PubChem (CID 139157834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).