2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(4-hydroxybutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-hydroxybutyl)phenol

C36H54N2O4 — CID 137213676

IUPAC2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(4-hydroxybutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-hydroxybutyl)phenol
SMILESCC(C)(C)c1cc(CCCCO)cc(/C=N/C2CCCCC2/N=C/c2cc(CCCCO)cc(C(C)(C)C)c2O)c1O
InChIInChI=1S/C36H54N2O4/c1-35(2,3)29-21-25(13-9-11-17-39)19-27(33(29)41)23-37-31-15-7-8-16-32(31)38-24-28-20-26(14-10-12-18-40)22-30(34(28)42)36(4,5)6/h19-24,31-32,39-42H,7-18H2,1-6H3/b37-23+,38-24+
InChIKeyACTQBYLXLHGNSB-DNJOOXRZSA-N
MW578.84 g/mol
LogP7.17
Rot. Bonds12

About 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(4-hydroxybutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-hydroxybutyl)phenol

2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(4-hydroxybutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-hydroxybutyl)phenol (PubChem CID 137213676) has the molecular formula C36H54N2O4 and a molecular weight of 578.84 g/mol. Its IUPAC name is 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(4-hydroxybutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-hydroxybutyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(4-hydroxybutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-hydroxybutyl)phenol
PubChem CID137213676
Molecular FormulaC36H54N2O4
Molecular Weight578.84 g/mol
Exact Mass578.41
IUPAC Name2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(4-hydroxybutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-hydroxybutyl)phenol
SMILESCC(C)(C)c1cc(CCCCO)cc(/C=N/C2CCCCC2/N=C/c2cc(CCCCO)cc(C(C)(C)C)c2O)c1O
InChIInChI=1S/C36H54N2O4/c1-35(2,3)29-21-25(13-9-11-17-39)19-27(33(29)41)23-37-31-15-7-8-16-32(31)38-24-28-20-26(14-10-12-18-40)22-30(34(28)42)36(4,5)6/h19-24,31-32,39-42H,7-18H2,1-6H3/b37-23+,38-24+
InChIKeyACTQBYLXLHGNSB-DNJOOXRZSA-N
XLogP7.17
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-2-tert-butyl-6-[[2-[(5-butyl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]phenol
CID 137079191
2-tert-butyl-6-[[(1R,2R)-2-[[3-tert-butyl-2-hydroxy-5-[2-(2-hydroxyethylsulfanyl)ethyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[2-(2-hydroxyethylsulfanyl)ethyl]phenol
CID 136774042
2-tert-butyl-6-[[2-[[3-tert-butyl-5-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(chloromethyl)phenol
CID 136760098
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
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese;chloride
CID 146161249
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-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol
CID 177446398
2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-[(dioctylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[(dioctylamino)methyl]phenol
CID 136690008
4-butyl-2-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pentan-2-ylphenol
CID 143367608

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(4-hydroxybutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-hydroxybutyl)phenol?
The IUPAC name of 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(4-hydroxybutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-hydroxybutyl)phenol (CID 137213676) is 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(4-hydroxybutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-hydroxybutyl)phenol.
What is the SMILES notation for 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(4-hydroxybutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-hydroxybutyl)phenol?
The canonical SMILES for 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(4-hydroxybutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-hydroxybutyl)phenol is CC(C)(C)c1cc(CCCCO)cc(/C=N/C2CCCCC2/N=C/c2cc(CCCCO)cc(C(C)(C)C)c2O)c1O.
What is the InChIKey of 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(4-hydroxybutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-hydroxybutyl)phenol?
The InChIKey is ACTQBYLXLHGNSB-DNJOOXRZSA-N. The full InChI is InChI=1S/C36H54N2O4/c1-35(2,3)29-21-25(13-9-11-17-39)19-27(33(29)41)23-37-31-15-7-8-16-32(31)38-24-28-20-26(14-10-12-18-40)22-30(34(28)42)36(4,5)6/h19-24,31-32,39-42H,7-18H2,1-6H3/b37-23+,38-24+.
What are the key properties of 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(4-hydroxybutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-hydroxybutyl)phenol?
2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(4-hydroxybutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-hydroxybutyl)phenol has a molecular weight of 578.84 g/mol, XLogP of 7.17, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(4-hydroxybutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-hydroxybutyl)phenol is sourced from PubChem (CID 137213676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).