bis(hexane);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

C66H104N6O17Tb2-4 — CID 139142216

IUPACbis(hexane);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
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.CCCCCC.CCCCCC.O.[Tb].[Tb]
InChIInChI=1S/2C12H16N3O2.2C6H14.6C5H8O2.H2O.2Tb/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-7-5-6-8-13-9;2*1-3-5-6-4-2;6*1-4(6)3-5(2)7;;;/h2*5-8H,1-4H3;2*3-6H2,1-2H3;6*3,6H,1-2H3;1H2;;/q2*+1;;;;;;;;;;;/p-6/b;;;;6*4-3-;;;
InChIKeyCDGPBCUEPWKBSU-CIQNKULVSA-H
MW1571.43 g/mol
LogP6.76
Rot. Bonds14

About bis(hexane);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

bis(hexane);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 139142216) has the molecular formula C66H104N6O17Tb2-4 and a molecular weight of 1571.43 g/mol. Its IUPAC name is bis(hexane);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 Namebis(hexane);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 CID139142216
Molecular FormulaC66H104N6O17Tb2-4
Molecular Weight1571.43 g/mol
Exact Mass1570.60
IUPAC Namebis(hexane);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
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.CCCCCC.CCCCCC.O.[Tb].[Tb]
InChIInChI=1S/2C12H16N3O2.2C6H14.6C5H8O2.H2O.2Tb/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-7-5-6-8-13-9;2*1-3-5-6-4-2;6*1-4(6)3-5(2)7;;;/h2*5-8H,1-4H3;2*3-6H2,1-2H3;6*3,6H,1-2H3;1H2;;/q2*+1;;;;;;;;;;;/p-6/b;;;;6*4-3-;;;
InChIKeyCDGPBCUEPWKBSU-CIQNKULVSA-H
XLogP6.76
TPSA390.36 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001571.43
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 bis(hexane);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 bis(hexane);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 139142216) is bis(hexane);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 bis(hexane);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 bis(hexane);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.CCCCCC.CCCCCC.O.[Tb].[Tb].
What is the InChIKey of bis(hexane);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 CDGPBCUEPWKBSU-CIQNKULVSA-H. The full InChI is InChI=1S/2C12H16N3O2.2C6H14.6C5H8O2.H2O.2Tb/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-7-5-6-8-13-9;2*1-3-5-6-4-2;6*1-4(6)3-5(2)7;;;/h2*5-8H,1-4H3;2*3-6H2,1-2H3;6*3,6H,1-2H3;1H2;;/q2*+1;;;;;;;;;;;/p-6/b;;;;6*4-3-;;;.
What are the key properties of bis(hexane);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?
bis(hexane);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 1571.43 g/mol, XLogP of 6.76, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexane);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 139142216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).