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

C38H44N4NiO2 — CID 135451855

IUPAC4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pyridin-2-ylphenol;nickel
SMILESCC(C)(C)c1cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C(C)(C)C)cc(-c3ccccn3)c2O)c(O)c(-c2ccccn2)c1.[Ni]
InChIInChI=1S/C38H44N4O2.Ni/c1-37(2,3)27-19-25(35(43)29(21-27)31-13-9-11-17-39-31)23-41-33-15-7-8-16-34(33)42-24-26-20-28(38(4,5)6)22-30(36(26)44)32-14-10-12-18-40-32;/h9-14,17-24,33-34,43-44H,7-8,15-16H2,1-6H3;/b41-23+,42-24+;/t33-,34-;/m0./s1
InChIKeyYSOCYBREKOPZHF-ZKJYJVRYSA-N
MW647.49 g/mol
LogP8.66
Rot. Bonds6

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

4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pyridin-2-ylphenol;nickel (PubChem CID 135451855) has the molecular formula C38H44N4NiO2 and a molecular weight of 647.49 g/mol. Its IUPAC name is 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pyridin-2-ylphenol;nickel.

Molecular Properties

Compound Name4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pyridin-2-ylphenol;nickel
PubChem CID135451855
Molecular FormulaC38H44N4NiO2
Molecular Weight647.49 g/mol
Exact Mass646.28
IUPAC Name4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pyridin-2-ylphenol;nickel
SMILESCC(C)(C)c1cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C(C)(C)C)cc(-c3ccccn3)c2O)c(O)c(-c2ccccn2)c1.[Ni]
InChIInChI=1S/C38H44N4O2.Ni/c1-37(2,3)27-19-25(35(43)29(21-27)31-13-9-11-17-39-31)23-41-33-15-7-8-16-34(33)42-24-26-20-28(38(4,5)6)22-30(36(26)44)32-14-10-12-18-40-32;/h9-14,17-24,33-34,43-44H,7-8,15-16H2,1-6H3;/b41-23+,42-24+;/t33-,34-;/m0./s1
InChIKeyYSOCYBREKOPZHF-ZKJYJVRYSA-N
XLogP8.66
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.49
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenol
CID 137069260
2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;nickel
CID 137139639
4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol
CID 136611019
chromium;2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;chloride
CID 170923546
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese;chloride
CID 146161249
4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-tritylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tritylphenol
CID 137203959
2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese(3+)
CID 137305952
4-tert-butyl-2-[[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-chlorophenol
CID 5073488
cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;triiodide
CID 173086543
chromium;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;hydrochloride
CID 166597440
azanylidynemanganese;2-bromo-6-[[(1R,2R)-2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-tert-butylphenol
CID 135518807
4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(quinolin-7-ylmethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(quinolin-7-ylmethyl)phenol
CID 136912075

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pyridin-2-ylphenol;nickel?
The IUPAC name of 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pyridin-2-ylphenol;nickel (CID 135451855) is 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pyridin-2-ylphenol;nickel.
What is the SMILES notation for 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pyridin-2-ylphenol;nickel?
The canonical SMILES for 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pyridin-2-ylphenol;nickel is CC(C)(C)c1cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C(C)(C)C)cc(-c3ccccn3)c2O)c(O)c(-c2ccccn2)c1.[Ni].
What is the InChIKey of 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pyridin-2-ylphenol;nickel?
The InChIKey is YSOCYBREKOPZHF-ZKJYJVRYSA-N. The full InChI is InChI=1S/C38H44N4O2.Ni/c1-37(2,3)27-19-25(35(43)29(21-27)31-13-9-11-17-39-31)23-41-33-15-7-8-16-34(33)42-24-26-20-28(38(4,5)6)22-30(36(26)44)32-14-10-12-18-40-32;/h9-14,17-24,33-34,43-44H,7-8,15-16H2,1-6H3;/b41-23+,42-24+;/t33-,34-;/m0./s1.
What are the key properties of 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pyridin-2-ylphenol;nickel?
4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pyridin-2-ylphenol;nickel has a molecular weight of 647.49 g/mol, XLogP of 8.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pyridin-2-ylphenol;nickel is sourced from PubChem (CID 135451855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).