N-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel

C20H18F12N2NiO5 — CID 134924963

IUPACN-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel
SMILESCC(C)(C)/[N+]([O-])=C/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/C10H14N2O.2C5H2F6O2.Ni/c1-10(2,3)12(13)8-9-6-4-5-7-11-9;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h4-8H,1-3H3;2*1,12H;/b12-8-;2*2-1-;
InChIKeyBTLKENCTDDKUQU-TWYZDWJOSA-N
MW653.04 g/mol
LogP6.05
Rot. Bonds3

About N-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel

N-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel (PubChem CID 134924963) has the molecular formula C20H18F12N2NiO5 and a molecular weight of 653.04 g/mol. Its IUPAC name is N-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel.

Molecular Properties

Compound NameN-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel
PubChem CID134924963
Molecular FormulaC20H18F12N2NiO5
Molecular Weight653.04 g/mol
Exact Mass652.04
IUPAC NameN-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel
SMILESCC(C)(C)/[N+]([O-])=C/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/C10H14N2O.2C5H2F6O2.Ni/c1-10(2,3)12(13)8-9-6-4-5-7-11-9;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h4-8H,1-3H3;2*1,12H;/b12-8-;2*2-1-;
InChIKeyBTLKENCTDDKUQU-TWYZDWJOSA-N
XLogP6.05
TPSA113.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.04
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Bis[2-(2-pyridinyl-N)phenyl-C](2,4-pentanedionato-O2,O4)iridium(III)
CID 50878548
3,3,3-Trifluoro-1-pyridin-2-ylprop-1-en-2-ol
CID 162534472
N-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron
CID 134923901
N-tert-butyl-1-pyridin-2-ylmethanimine oxide;cobalt;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one)
CID 134924656
N-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);zinc
CID 134925607
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((NE)-N-(1-pyridin-4-ylethylidene)hydroxylamine);bis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 168342569
copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis((NE)-N-(1-pyridin-4-ylethylidene)hydroxylamine)
CID 168342573
copper;(NE)-N-(pyridin-4-ylmethylidene)hydroxylamine;bis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 168342574
2-Methylpyridine;2,2,2-trifluoroacetic acid
CID 22066303
2-(4-fluorobenzene-6-id-1-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
CID 23527819

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel?
The IUPAC name of N-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel (CID 134924963) is N-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel.
What is the SMILES notation for N-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel?
The canonical SMILES for N-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel is CC(C)(C)/[N+]([O-])=C/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 N-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel?
The InChIKey is BTLKENCTDDKUQU-TWYZDWJOSA-N. The full InChI is InChI=1S/C10H14N2O.2C5H2F6O2.Ni/c1-10(2,3)12(13)8-9-6-4-5-7-11-9;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h4-8H,1-3H3;2*1,12H;/b12-8-;2*2-1-;.
What are the key properties of N-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel?
N-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel has a molecular weight of 653.04 g/mol, XLogP of 6.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel is sourced from PubChem (CID 134924963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).