heptane;tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);terbium;4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide

C34H35F18N3O8Tb-2 — CID 139142215

IUPACheptane;tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);terbium;4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide
SMILESCC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.CCCCCCC.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.[Tb]
InChIInChI=1S/C12H16N3O2.C7H16.3C5H2F6O2.Tb/c1-11(2)12(3,4)15(17)10(14(11)16)9-7-5-6-8-13-9;1-3-5-7-6-4-2;3*6-4(7,8)2(12)1-3(13)5(9,10)11;/h5-8H,1-4H3;3-7H2,1-2H3;3*1,12H;/q+1;;;;;/p-3/b;;3*2-1-;
InChIKeyLMUFOTHAUOFKRE-MWYUNGSXSA-K
MW1114.56 g/mol
LogP7.44
Rot. Bonds8

About heptane;tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);terbium;4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide

heptane;tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);terbium;4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide (PubChem CID 139142215) has the molecular formula C34H35F18N3O8Tb-2 and a molecular weight of 1114.56 g/mol. Its IUPAC name is heptane;tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);terbium;4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide.

Molecular Properties

Compound Nameheptane;tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);terbium;4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide
PubChem CID139142215
Molecular FormulaC34H35F18N3O8Tb-2
Molecular Weight1114.56 g/mol
Exact Mass1114.14
IUPAC Nameheptane;tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);terbium;4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide
SMILESCC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.CCCCCCC.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.[Tb]
InChIInChI=1S/C12H16N3O2.C7H16.3C5H2F6O2.Tb/c1-11(2)12(3,4)15(17)10(14(11)16)9-7-5-6-8-13-9;1-3-5-7-6-4-2;3*6-4(7,8)2(12)1-3(13)5(9,10)11;/h5-8H,1-4H3;3-7H2,1-2H3;3*1,12H;/q+1;;;;;/p-3/b;;3*2-1-;
InChIKeyLMUFOTHAUOFKRE-MWYUNGSXSA-K
XLogP7.44
TPSA179.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.56
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptane;tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);terbium;4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide?
The IUPAC name of heptane;tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);terbium;4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide (CID 139142215) is heptane;tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);terbium;4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide.
What is the SMILES notation for heptane;tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);terbium;4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide?
The canonical SMILES for heptane;tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);terbium;4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide is CC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.CCCCCCC.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.[Tb].
What is the InChIKey of heptane;tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);terbium;4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide?
The InChIKey is LMUFOTHAUOFKRE-MWYUNGSXSA-K. The full InChI is InChI=1S/C12H16N3O2.C7H16.3C5H2F6O2.Tb/c1-11(2)12(3,4)15(17)10(14(11)16)9-7-5-6-8-13-9;1-3-5-7-6-4-2;3*6-4(7,8)2(12)1-3(13)5(9,10)11;/h5-8H,1-4H3;3-7H2,1-2H3;3*1,12H;/q+1;;;;;/p-3/b;;3*2-1-;.
What are the key properties of heptane;tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);terbium;4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide?
heptane;tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);terbium;4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide has a molecular weight of 1114.56 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);terbium;4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide is sourced from PubChem (CID 139142215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).