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)

C62H56F36N6O16Tb2-4 — CID 139132021

About 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)

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) (PubChem CID 139132021) has the molecular formula C62H56F36N6O16Tb2-4 and a molecular weight of 2142.93 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 139132021
• Molecular Formula: C62H56F36N6O16Tb2-4
• Molecular Weight: 2142.93 g/mol
• Exact Mass: 2142.17
• IUPAC Name: 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)
• SMILES: CC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.CC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.CCCCCCCC.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=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].[Tb]
• InChI: InChI=1S/2C12H16N3O2.C8H18.6C5H2F6O2.2Tb/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-7-5-6-8-13-9;1-3-5-7-8-6-4-2;6*6-4(7,8)2(12)1-3(13)5(9,10)11;;/h2*5-8H,1-4H3;3-8H2,1-2H3;6*1,12H;;/q2*+1;;;;;;;;;/p-6/b;;;6*2-1-
• InChIKey: PVNMLVSQONOMPJ-ADJPGHMNSA-H
• XLogP: 12.29
• TPSA: 358.86 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2142.93
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is CC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.CC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.CCCCCCCC.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=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].[Tb].

What is the InChIKey of 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)?

The InChIKey is PVNMLVSQONOMPJ-ADJPGHMNSA-H. The full InChI is InChI=1S/2C12H16N3O2.C8H18.6C5H2F6O2.2Tb/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-7-5-6-8-13-9;1-3-5-7-8-6-4-2;6*6-4(7,8)2(12)1-3(13)5(9,10)11;;/h2*5-8H,1-4H3;3-8H2,1-2H3;6*1,12H;;/q2*+1;;;;;;;;;/p-6/b;;;6*2-1-;;.

What are the key properties of 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)?

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) has a molecular weight of 2142.93 g/mol, XLogP of 12.29, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 139132021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).