2-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]benzene-1,3,5-triol

C28H38N2O4 — CID 137125280

IUPAC2-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]benzene-1,3,5-triol
SMILESCC(C)(C)c1cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2c(O)cc(O)cc2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H38N2O4/c1-27(2,3)18-11-17(26(34)21(12-18)28(4,5)6)15-29-22-9-7-8-10-23(22)30-16-20-24(32)13-19(31)14-25(20)33/h11-16,22-23,31-34H,7-10H2,1-6H3/b29-15+,30-16+/t22-,23-/m0/s1
InChIKeyZIOWRIFQTMQJMS-MHVUWFQRSA-N
MW466.62 g/mol
LogP5.95
Rot. Bonds4

About 2-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]benzene-1,3,5-triol

2-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]benzene-1,3,5-triol (PubChem CID 137125280) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]benzene-1,3,5-triol
PubChem CID137125280
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name2-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]benzene-1,3,5-triol
SMILESCC(C)(C)c1cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2c(O)cc(O)cc2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H38N2O4/c1-27(2,3)18-11-17(26(34)21(12-18)28(4,5)6)15-29-22-9-7-8-10-23(22)30-16-20-24(32)13-19(31)14-25(20)33/h11-16,22-23,31-34H,7-10H2,1-6H3/b29-15+,30-16+/t22-,23-/m0/s1
InChIKeyZIOWRIFQTMQJMS-MHVUWFQRSA-N
XLogP5.95
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.95
H-Bond Donors ≤ 54
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-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese(3+)
CID 137305952
2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;nickel
CID 137139639
chromium;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;hydrochloride
CID 166597440
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-[[(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
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichlorochromium
CID 136664418
cobalt(2+);2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;diacetate
CID 173167408
chromium;2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;methane;azide
CID 137286067
cobalt(2+);2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]phenol;diacetate
CID 159447918
2,4-ditert-butyl-6-[[(1R,2R)-2-[[2-hydroxy-3-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenol
CID 136870308
4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol
CID 136611019

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]benzene-1,3,5-triol?
The IUPAC name of 2-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]benzene-1,3,5-triol (CID 137125280) is 2-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]benzene-1,3,5-triol.
What is the SMILES notation for 2-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]benzene-1,3,5-triol?
The canonical SMILES for 2-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]benzene-1,3,5-triol is CC(C)(C)c1cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2c(O)cc(O)cc2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]benzene-1,3,5-triol?
The InChIKey is ZIOWRIFQTMQJMS-MHVUWFQRSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-27(2,3)18-11-17(26(34)21(12-18)28(4,5)6)15-29-22-9-7-8-10-23(22)30-16-20-24(32)13-19(31)14-25(20)33/h11-16,22-23,31-34H,7-10H2,1-6H3/b29-15+,30-16+/t22-,23-/m0/s1.
What are the key properties of 2-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]benzene-1,3,5-triol?
2-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]benzene-1,3,5-triol has a molecular weight of 466.62 g/mol, XLogP of 5.95, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]benzene-1,3,5-triol is sourced from PubChem (CID 137125280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).