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

C54H76N6O17Tb2-4 — CID 139142214

IUPAChexakis((Z)-4-oxopent-2-en-2-olate);terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);hydrate
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.CC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.O.[Tb].[Tb]
InChIInChI=1S/2C12H16N3O2.6C5H8O2.H2O.2Tb/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-7-5-6-8-13-9;6*1-4(6)3-5(2)7;;;/h2*5-8H,1-4H3;6*3,6H,1-2H3;1H2;;/q2*+1;;;;;;;;;/p-6/b;;6*4-3-;;;
InChIKeyRLUUQLKAERWMJW-CVECGBIASA-H
MW1399.08 g/mol
LogP1.59
Rot. Bonds8

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

hexakis((Z)-4-oxopent-2-en-2-olate);terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);hydrate (PubChem CID 139142214) has the molecular formula C54H76N6O17Tb2-4 and a molecular weight of 1399.08 g/mol. Its IUPAC name is hexakis((Z)-4-oxopent-2-en-2-olate);terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);hydrate.

Molecular Properties

Compound Namehexakis((Z)-4-oxopent-2-en-2-olate);terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);hydrate
PubChem CID139142214
Molecular FormulaC54H76N6O17Tb2-4
Molecular Weight1399.08 g/mol
Exact Mass1398.38
IUPAC Namehexakis((Z)-4-oxopent-2-en-2-olate);terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);hydrate
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.CC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.O.[Tb].[Tb]
InChIInChI=1S/2C12H16N3O2.6C5H8O2.H2O.2Tb/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-7-5-6-8-13-9;6*1-4(6)3-5(2)7;;;/h2*5-8H,1-4H3;6*3,6H,1-2H3;1H2;;/q2*+1;;;;;;;;;/p-6/b;;6*4-3-;;;
InChIKeyRLUUQLKAERWMJW-CVECGBIASA-H
XLogP1.59
TPSA390.36 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001399.08
LogP ≤ 51.59
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'}

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Frequently Asked Questions

What is the IUPAC name of hexakis((Z)-4-oxopent-2-en-2-olate);terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);hydrate?
The IUPAC name of hexakis((Z)-4-oxopent-2-en-2-olate);terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);hydrate (CID 139142214) is hexakis((Z)-4-oxopent-2-en-2-olate);terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);hydrate.
What is the SMILES notation for hexakis((Z)-4-oxopent-2-en-2-olate);terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);hydrate?
The canonical SMILES for hexakis((Z)-4-oxopent-2-en-2-olate);terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);hydrate is CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.CC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.O.[Tb].[Tb].
What is the InChIKey of hexakis((Z)-4-oxopent-2-en-2-olate);terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);hydrate?
The InChIKey is RLUUQLKAERWMJW-CVECGBIASA-H. The full InChI is InChI=1S/2C12H16N3O2.6C5H8O2.H2O.2Tb/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-7-5-6-8-13-9;6*1-4(6)3-5(2)7;;;/h2*5-8H,1-4H3;6*3,6H,1-2H3;1H2;;/q2*+1;;;;;;;;;/p-6/b;;6*4-3-;;;.
What are the key properties of hexakis((Z)-4-oxopent-2-en-2-olate);terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);hydrate?
hexakis((Z)-4-oxopent-2-en-2-olate);terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);hydrate has a molecular weight of 1399.08 g/mol, XLogP of 1.59, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis((Z)-4-oxopent-2-en-2-olate);terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);hydrate is sourced from PubChem (CID 139142214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).