bis(N,N-dimethylformamide);bis(hafnium(4+));tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate);dihydroxide

C66H52F18Hf2N2O16 — CID 139082603

IUPACbis(N,N-dimethylformamide);bis(hafnium(4+));tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate);dihydroxide
SMILESCN(C)C=O.CN(C)C=O.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)C(F)(F)F.O=C(/C=C(\[O-])c1ccccc1)C(F)(F)F.[Hf+4].[Hf+4].[OH-].[OH-]
InChIInChI=1S/6C10H7F3O2.2C3H7NO.2Hf.2H2O/c6*11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;2*1-4(2)3-5;;;;/h4*1-6,15H;2*1-6,14H;2*3H,1-2H3;;;2*1H2/q;;;;;;;;2*+4;;/p-8/b4*9-6-;2*8-6-;;;;;;
InChIKeyJQWSITGWFNHEKM-YFRBXKDESA-F
MW1828.08 g/mol
LogP8.79
Rot. Bonds14

About bis(N,N-dimethylformamide);bis(hafnium(4+));tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate);dihydroxide

bis(N,N-dimethylformamide);bis(hafnium(4+));tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate);dihydroxide (PubChem CID 139082603) has the molecular formula C66H52F18Hf2N2O16 and a molecular weight of 1828.08 g/mol. Its IUPAC name is bis(N,N-dimethylformamide);bis(hafnium(4+));tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate);dihydroxide.

Molecular Properties

Compound Namebis(N,N-dimethylformamide);bis(hafnium(4+));tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate);dihydroxide
PubChem CID139082603
Molecular FormulaC66H52F18Hf2N2O16
Molecular Weight1828.08 g/mol
Exact Mass1830.20
IUPAC Namebis(N,N-dimethylformamide);bis(hafnium(4+));tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate);dihydroxide
SMILESCN(C)C=O.CN(C)C=O.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)C(F)(F)F.O=C(/C=C(\[O-])c1ccccc1)C(F)(F)F.[Hf+4].[Hf+4].[OH-].[OH-]
InChIInChI=1S/6C10H7F3O2.2C3H7NO.2Hf.2H2O/c6*11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;2*1-4(2)3-5;;;;/h4*1-6,15H;2*1-6,14H;2*3H,1-2H3;;;2*1H2/q;;;;;;;;2*+4;;/p-8/b4*9-6-;2*8-6-;;;;;;
InChIKeyJQWSITGWFNHEKM-YFRBXKDESA-F
XLogP8.79
TPSA341.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001828.08
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate
CID 14818454
manganese(2+);2-pyridin-2-ylpyridine;bis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
CID 139056918
CID 50937319
CID 50937319
1H-benzimidazol-3-ium-2-amine;(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate
CID 139075721
(Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one
CID 102451178
sodium (E)-1,1,1-trifluoro-4-oxo-4-pyridin-4-ylbut-2-en-2-olate
CID 23688301
(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
platinum(2+);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-ene-1-thiolate)
CID 5376687
1,2-dimethoxyethane;tris((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);terbium(3+)
CID 139143577
hafnium;tetrakis((Z)-4,4,4-trifluoro-3-hydroxy-1-phenylbut-2-en-1-one)
CID 135667027
iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)
CID 50930578
(E)-4,4,4-trifluoro-3-hydrazinyl-1-phenylbut-2-en-1-one
CID 177436392

Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethylformamide);bis(hafnium(4+));tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate);dihydroxide?
The IUPAC name of bis(N,N-dimethylformamide);bis(hafnium(4+));tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate);dihydroxide (CID 139082603) is bis(N,N-dimethylformamide);bis(hafnium(4+));tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate);dihydroxide.
What is the SMILES notation for bis(N,N-dimethylformamide);bis(hafnium(4+));tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate);dihydroxide?
The canonical SMILES for bis(N,N-dimethylformamide);bis(hafnium(4+));tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate);dihydroxide is CN(C)C=O.CN(C)C=O.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)C(F)(F)F.O=C(/C=C(\[O-])c1ccccc1)C(F)(F)F.[Hf+4].[Hf+4].[OH-].[OH-].
What is the InChIKey of bis(N,N-dimethylformamide);bis(hafnium(4+));tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate);dihydroxide?
The InChIKey is JQWSITGWFNHEKM-YFRBXKDESA-F. The full InChI is InChI=1S/6C10H7F3O2.2C3H7NO.2Hf.2H2O/c6*11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;2*1-4(2)3-5;;;;/h4*1-6,15H;2*1-6,14H;2*3H,1-2H3;;;2*1H2/q;;;;;;;;2*+4;;/p-8/b4*9-6-;2*8-6-;;;;;;.
What are the key properties of bis(N,N-dimethylformamide);bis(hafnium(4+));tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate);dihydroxide?
bis(N,N-dimethylformamide);bis(hafnium(4+));tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate);dihydroxide has a molecular weight of 1828.08 g/mol, XLogP of 8.79, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethylformamide);bis(hafnium(4+));tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate);dihydroxide is sourced from PubChem (CID 139082603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).