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

C54H76N6O17Y2-4 — CID 139142213

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

hexakis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);bis(yttrium);hydrate (PubChem CID 139142213) has the molecular formula C54H76N6O17Y2-4 and a molecular weight of 1259.04 g/mol. Its IUPAC name is hexakis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);bis(yttrium);hydrate.

Molecular Properties

• Compound Name: hexakis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);bis(yttrium);hydrate
• PubChem CID: 139142213
• Molecular Formula: C54H76N6O17Y2-4
• Molecular Weight: 1259.04 g/mol
• Exact Mass: 1258.34
• IUPAC Name: hexakis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);bis(yttrium);hydrate
• SMILES: 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.[Y].[Y]
• InChI: InChI=1S/2C12H16N3O2.6C5H8O2.H2O.2Y/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-
• InChIKey: GPYKEFBZLDQMJG-CVECGBIASA-H
• XLogP: 1.58
• TPSA: 390.36 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1259.04
LogP ≤ 5	1.58
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': '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)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);bis(yttrium);hydrate?

The IUPAC name of hexakis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);bis(yttrium);hydrate (CID 139142213) is hexakis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);bis(yttrium);hydrate.

What is the SMILES notation for hexakis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);bis(yttrium);hydrate?

The canonical SMILES for hexakis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);bis(yttrium);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.[Y].[Y].

What is the InChIKey of hexakis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);bis(yttrium);hydrate?

The InChIKey is GPYKEFBZLDQMJG-CVECGBIASA-H. The full InChI is InChI=1S/2C12H16N3O2.6C5H8O2.H2O.2Y/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);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);bis(yttrium);hydrate?

hexakis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);bis(yttrium);hydrate has a molecular weight of 1259.04 g/mol, XLogP of 1.58, 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);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);bis(yttrium);hydrate is sourced from PubChem (CID 139142213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).