cerium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate)

C34H38CeF9N2O6 — CID 139172088

IUPACcerium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate)
SMILESCC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.[Ce+3].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.3C8H11F3O2.Ce/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*1-7(2,3)5(12)4-6(13)8(9,10)11;/h1-8H;3*4,13H,1-3H3;/q;;;;+3/p-3/b;3*6-4-;
InChIKeyVMYPACAGLWLARS-XRPAYOKVSA-K
MW881.78 g/mol
LogP6.37
Rot. Bonds4

About cerium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate)

cerium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate) (PubChem CID 139172088) has the molecular formula C34H38CeF9N2O6 and a molecular weight of 881.78 g/mol. Its IUPAC name is cerium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate).

Molecular Properties

Compound Namecerium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate)
PubChem CID139172088
Molecular FormulaC34H38CeF9N2O6
Molecular Weight881.78 g/mol
Exact Mass881.16
IUPAC Namecerium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate)
SMILESCC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.[Ce+3].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.3C8H11F3O2.Ce/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*1-7(2,3)5(12)4-6(13)8(9,10)11;/h1-8H;3*4,13H,1-3H3;/q;;;;+3/p-3/b;3*6-4-;
InChIKeyVMYPACAGLWLARS-XRPAYOKVSA-K
XLogP6.37
TPSA146.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.78
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium(3+);pentane-2,4-dione
CID 172907491
(2,2'-Dipyridyl-N,N')bis(1,1,1-trifluoro-4-phenylbutane-2,4-dionato-O,O')manganese(II)
CID 139056918
Copper;2-pyridin-2-ylpyridine;bis(3-(trifluoromethyl)pyridin-1-id-2-one);hydrate
CID 139126663
dysprosium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
CID 139144016
neodymium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate)
CID 139172086
praseodymium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate)
CID 139172087
hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)
CID 139173571
erbium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
CID 139200635
tris-(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-4,6-octadionato-O,O')-(2,2'-bipyridine-N,N')-Dysprosium(III)
CID 139201595
tris(1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedionate) mono(bipyridine)erbium(III)
CID 168354687
2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 57528115
2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 58611303

Frequently Asked Questions

What is the IUPAC name of cerium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate)?
The IUPAC name of cerium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate) (CID 139172088) is cerium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate).
What is the SMILES notation for cerium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate)?
The canonical SMILES for cerium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate) is CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.[Ce+3].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of cerium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate)?
The InChIKey is VMYPACAGLWLARS-XRPAYOKVSA-K. The full InChI is InChI=1S/C10H8N2.3C8H11F3O2.Ce/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*1-7(2,3)5(12)4-6(13)8(9,10)11;/h1-8H;3*4,13H,1-3H3;/q;;;;+3/p-3/b;3*6-4-;.
What are the key properties of cerium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate)?
cerium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate) has a molecular weight of 881.78 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cerium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate) is sourced from PubChem (CID 139172088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).