2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate;nickel(2+)

C38H42N4NiO2 — CID 139189754

IUPAC2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate;nickel(2+)
SMILESCC(C)(C)c1cc(-c2ccncc2)cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(-c3ccncc3)cc(C(C)(C)C)c2[O-])c1[O-].[Ni+2]
InChIInChI=1S/C38H44N4O2.Ni/c1-37(2,3)31-21-27(25-11-15-39-16-12-25)19-29(35(31)43)23-41-33-9-7-8-10-34(33)42-24-30-20-28(26-13-17-40-18-14-26)22-32(36(30)44)38(4,5)6;/h11-24,33-34,43-44H,7-10H2,1-6H3;/q;+2/p-2/b41-23+,42-24+;/t33-,34-;/m0./s1
InChIKeyAZBYSWIABJJWGF-ZKJYJVRYSA-L
MW645.47 g/mol
LogP7.40
Rot. Bonds6

About 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate;nickel(2+)

2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate;nickel(2+) (PubChem CID 139189754) has the molecular formula C38H42N4NiO2 and a molecular weight of 645.47 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate;nickel(2+).

Molecular Properties

Compound Name2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate;nickel(2+)
PubChem CID139189754
Molecular FormulaC38H42N4NiO2
Molecular Weight645.47 g/mol
Exact Mass644.27
IUPAC Name2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate;nickel(2+)
SMILESCC(C)(C)c1cc(-c2ccncc2)cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(-c3ccncc3)cc(C(C)(C)C)c2[O-])c1[O-].[Ni+2]
InChIInChI=1S/C38H44N4O2.Ni/c1-37(2,3)31-21-27(25-11-15-39-16-12-25)19-29(35(31)43)23-41-33-9-7-8-10-34(33)42-24-30-20-28(26-13-17-40-18-14-26)22-32(36(30)44)38(4,5)6;/h11-24,33-34,43-44H,7-10H2,1-6H3;/q;+2/p-2/b41-23+,42-24+;/t33-,34-;/m0./s1
InChIKeyAZBYSWIABJJWGF-ZKJYJVRYSA-L
XLogP7.40
TPSA96.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.47
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4-Ditert-butyl-6-pyridin-2-ylphenol
CID 139118275
2,6-Bis({[(2-hydroxyphenyl)methyl]-(2-pyridinylmethyl)amino}methyl)-4-methylphenol
CID 12989395
2-[[Bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-tritylphenol
CID 102128798
2-tert-butyl-6-[[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 135084931
ZINC;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline
CID 139038761
2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(propan-2-olate);zirconium(4+)
CID 139039285
2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;hafnium(4+);bis(propan-2-olate)
CID 139039286
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;3,5-ditert-butylbenzene-1,2-diolate;nickel(2+)
CID 139047677
Benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+)
CID 139047678
Cobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide
CID 139057499
bis(4-Adamantylphenoxy)-bis(2-pyridylmethoxy)-titanium
CID 139063996
[2,2'-{1,2-Phenylenebis(nitrilomethylylidyne)}diphenolato-kappa^4^O,N,N',O'](pyridine-kappaN)zinc(II)
CID 139072073

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate;nickel(2+)?
The IUPAC name of 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate;nickel(2+) (CID 139189754) is 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate;nickel(2+).
What is the SMILES notation for 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate;nickel(2+)?
The canonical SMILES for 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate;nickel(2+) is CC(C)(C)c1cc(-c2ccncc2)cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(-c3ccncc3)cc(C(C)(C)C)c2[O-])c1[O-].[Ni+2].
What is the InChIKey of 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate;nickel(2+)?
The InChIKey is AZBYSWIABJJWGF-ZKJYJVRYSA-L. The full InChI is InChI=1S/C38H44N4O2.Ni/c1-37(2,3)31-21-27(25-11-15-39-16-12-25)19-29(35(31)43)23-41-33-9-7-8-10-34(33)42-24-30-20-28(26-13-17-40-18-14-26)22-32(36(30)44)38(4,5)6;/h11-24,33-34,43-44H,7-10H2,1-6H3;/q;+2/p-2/b41-23+,42-24+;/t33-,34-;/m0./s1.
What are the key properties of 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate;nickel(2+)?
2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate;nickel(2+) has a molecular weight of 645.47 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate;nickel(2+) is sourced from PubChem (CID 139189754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).