tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel

C26H21F12N2NiO5- — CID 139134716

IUPACtert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel
SMILESCC(C)(C)[N+](=O)[C@H](c1ccccc1)c1ccccn1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Ni]
InChIInChI=1S/C16H19N2O.2C5H2F6O2.Ni/c1-16(2,3)18(19)15(13-9-5-4-6-10-13)14-11-7-8-12-17-14;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h4-12,15H,1-3H3;2*1,12H;/q+1;;;/p-2/b;2*2-1-;/t15-;;;/m1.../s1
InChIKeyRPDPHQYNWDHJDH-VCGQDFNFSA-L
MW728.13 g/mol
LogP5.59
Rot. Bonds5

About tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel

tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel (PubChem CID 139134716) has the molecular formula C26H21F12N2NiO5- and a molecular weight of 728.13 g/mol. Its IUPAC name is tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel.

Molecular Properties

Compound Nametert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel
PubChem CID139134716
Molecular FormulaC26H21F12N2NiO5-
Molecular Weight728.13 g/mol
Exact Mass727.06
IUPAC Nametert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel
SMILESCC(C)(C)[N+](=O)[C@H](c1ccccc1)c1ccccn1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Ni]
InChIInChI=1S/C16H19N2O.2C5H2F6O2.Ni/c1-16(2,3)18(19)15(13-9-5-4-6-10-13)14-11-7-8-12-17-14;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h4-12,15H,1-3H3;2*1,12H;/q+1;;;/p-2/b;2*2-1-;/t15-;;;/m1.../s1
InChIKeyRPDPHQYNWDHJDH-VCGQDFNFSA-L
XLogP5.59
TPSA113.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.13
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(4Z)-4-[4-(2,4-difluorophenyl)-7-hydroxy-1,7-naphthyridin-8-ylidene]-3-methylcyclohexa-2,5-dien-1-one
CID 57399817
bis(tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium);bis(copper(1+));tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
CID 139129706
tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);manganese
CID 139134718
tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;cobalt;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
CID 139134719
copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis((NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine)
CID 168342566
copper;bis((NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine);bis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 168342568
copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis((NE)-N-[phenyl(pyridin-4-yl)methylidene]hydroxylamine)
CID 168342570
copper;bis((NE)-N-[phenyl(pyridin-4-yl)methylidene]hydroxylamine);bis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 168342571
copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis((NE)-N-[phenyl(pyridin-4-yl)methylidene]hydroxylamine)
CID 168342572
copper;copper(1+);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);4,4,5,5-tetramethyl-2-(2-methyl-3-pyridinyl)-3-oxidoimidazole-1,3-diium 1-oxide;hydrate
CID 168345572
5-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-(2,2,2-trifluoroethoxy)carbonimidoyl]pyridin-2-yl]methyl]piperidin-4-yl]-1-methylpyridin-2-one
CID 25253400
(Z)-4-hydroxypent-3-en-2-one;3-phenyl-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;platinum
CID 57872773

Frequently Asked Questions

What is the IUPAC name of tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel?
The IUPAC name of tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel (CID 139134716) is tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel.
What is the SMILES notation for tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel?
The canonical SMILES for tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel is CC(C)(C)[N+](=O)[C@H](c1ccccc1)c1ccccn1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Ni].
What is the InChIKey of tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel?
The InChIKey is RPDPHQYNWDHJDH-VCGQDFNFSA-L. The full InChI is InChI=1S/C16H19N2O.2C5H2F6O2.Ni/c1-16(2,3)18(19)15(13-9-5-4-6-10-13)14-11-7-8-12-17-14;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h4-12,15H,1-3H3;2*1,12H;/q+1;;;/p-2/b;2*2-1-;/t15-;;;/m1.../s1.
What are the key properties of tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel?
tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel has a molecular weight of 728.13 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel is sourced from PubChem (CID 139134716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).