4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenol

C40H46N2O2 — CID 137069260

IUPAC4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenol
SMILESCC(C)(C)c1cc(/C=N\C2CCCCC2/N=C/c2cc(C(C)(C)C)cc(-c3ccccc3)c2O)c(O)c(-c2ccccc2)c1
InChIInChI=1S/C40H46N2O2/c1-39(2,3)31-21-29(37(43)33(23-31)27-15-9-7-10-16-27)25-41-35-19-13-14-20-36(35)42-26-30-22-32(40(4,5)6)24-34(38(30)44)28-17-11-8-12-18-28/h7-12,15-18,21-26,35-36,43-44H,13-14,19-20H2,1-6H3/b41-25-,42-26+
InChIKeyJEACZQMGNWFAEZ-LTEVTRLRSA-N
MW586.82 g/mol
LogP9.88
Rot. Bonds6

About 4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenol

4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenol (PubChem CID 137069260) has the molecular formula C40H46N2O2 and a molecular weight of 586.82 g/mol. Its IUPAC name is 4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenol
PubChem CID137069260
Molecular FormulaC40H46N2O2
Molecular Weight586.82 g/mol
Exact Mass586.36
IUPAC Name4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenol
SMILESCC(C)(C)c1cc(/C=N\C2CCCCC2/N=C/c2cc(C(C)(C)C)cc(-c3ccccc3)c2O)c(O)c(-c2ccccc2)c1
InChIInChI=1S/C40H46N2O2/c1-39(2,3)31-21-29(37(43)33(23-31)27-15-9-7-10-16-27)25-41-35-19-13-14-20-36(35)42-26-30-22-32(40(4,5)6)24-34(38(30)44)28-17-11-8-12-18-28/h7-12,15-18,21-26,35-36,43-44H,13-14,19-20H2,1-6H3/b41-25-,42-26+
InChIKeyJEACZQMGNWFAEZ-LTEVTRLRSA-N
XLogP9.88
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 59.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-tritylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tritylphenol
CID 137203959
4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol
CID 136611019
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
2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;nickel
CID 137139639
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
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
4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate
CID 173159985
azanylidynemanganese;2-bromo-6-[[(1R,2R)-2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-tert-butylphenol
CID 135518807

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenol?
The IUPAC name of 4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenol (CID 137069260) is 4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenol.
What is the SMILES notation for 4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenol?
The canonical SMILES for 4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenol is CC(C)(C)c1cc(/C=N\C2CCCCC2/N=C/c2cc(C(C)(C)C)cc(-c3ccccc3)c2O)c(O)c(-c2ccccc2)c1.
What is the InChIKey of 4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenol?
The InChIKey is JEACZQMGNWFAEZ-LTEVTRLRSA-N. The full InChI is InChI=1S/C40H46N2O2/c1-39(2,3)31-21-29(37(43)33(23-31)27-15-9-7-10-16-27)25-41-35-19-13-14-20-36(35)42-26-30-22-32(40(4,5)6)24-34(38(30)44)28-17-11-8-12-18-28/h7-12,15-18,21-26,35-36,43-44H,13-14,19-20H2,1-6H3/b41-25-,42-26+.
What are the key properties of 4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenol?
4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenol has a molecular weight of 586.82 g/mol, XLogP of 9.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenol is sourced from PubChem (CID 137069260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).