2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-(4-ethenylphenyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-ethenylphenyl)phenol

C44H50N2O2 — CID 136817130

IUPAC2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-(4-ethenylphenyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-ethenylphenyl)phenol
SMILESC=Cc1ccc(-c2cc(/C=N/[C@H]3CCCC[C@@H]3/N=C/c3cc(-c4ccc(C=C)cc4)cc(C(C)(C)C)c3O)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C44H50N2O2/c1-9-29-15-19-31(20-16-29)33-23-35(41(47)37(25-33)43(3,4)5)27-45-39-13-11-12-14-40(39)46-28-36-24-34(26-38(42(36)48)44(6,7)8)32-21-17-30(10-2)18-22-32/h9-10,15-28,39-40,47-48H,1-2,11-14H2,3-8H3/b45-27+,46-28+/t39-,40-/m0/s1
InChIKeyWRYCFIAHLMRRCV-BKCRESIDSA-N
MW638.90 g/mol
LogP11.16
Rot. Bonds8

About 2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-(4-ethenylphenyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-ethenylphenyl)phenol

2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-(4-ethenylphenyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-ethenylphenyl)phenol (PubChem CID 136817130) has the molecular formula C44H50N2O2 and a molecular weight of 638.90 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-(4-ethenylphenyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-ethenylphenyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-(4-ethenylphenyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-ethenylphenyl)phenol
PubChem CID136817130
Molecular FormulaC44H50N2O2
Molecular Weight638.90 g/mol
Exact Mass638.39
IUPAC Name2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-(4-ethenylphenyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-ethenylphenyl)phenol
SMILESC=Cc1ccc(-c2cc(/C=N/[C@H]3CCCC[C@@H]3/N=C/c3cc(-c4ccc(C=C)cc4)cc(C(C)(C)C)c3O)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C44H50N2O2/c1-9-29-15-19-31(20-16-29)33-23-35(41(47)37(25-33)43(3,4)5)27-45-39-13-11-12-14-40(39)46-28-36-24-34(26-38(42(36)48)44(6,7)8)32-21-17-30(10-2)18-22-32/h9-10,15-28,39-40,47-48H,1-2,11-14H2,3-8H3/b45-27+,46-28+/t39-,40-/m0/s1
InChIKeyWRYCFIAHLMRRCV-BKCRESIDSA-N
XLogP11.16
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.90
LogP ≤ 511.16
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-(4-ethenylphenyl)-2-[[(1R,2R)-2-[[5-(4-ethenylphenyl)-2-hydroxy-3-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol
CID 136682860
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-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol
CID 177446398
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
2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylsulfanylphenol
CID 136672043
2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-methylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylsulfanylphenol
CID 137083149
2-tert-butyl-6-[[2-[[3-tert-butyl-5-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(chloromethyl)phenol
CID 136760098

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-(4-ethenylphenyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-ethenylphenyl)phenol?
The IUPAC name of 2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-(4-ethenylphenyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-ethenylphenyl)phenol (CID 136817130) is 2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-(4-ethenylphenyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-ethenylphenyl)phenol.
What is the SMILES notation for 2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-(4-ethenylphenyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-ethenylphenyl)phenol?
The canonical SMILES for 2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-(4-ethenylphenyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-ethenylphenyl)phenol is C=Cc1ccc(-c2cc(/C=N/[C@H]3CCCC[C@@H]3/N=C/c3cc(-c4ccc(C=C)cc4)cc(C(C)(C)C)c3O)c(O)c(C(C)(C)C)c2)cc1.
What is the InChIKey of 2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-(4-ethenylphenyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-ethenylphenyl)phenol?
The InChIKey is WRYCFIAHLMRRCV-BKCRESIDSA-N. The full InChI is InChI=1S/C44H50N2O2/c1-9-29-15-19-31(20-16-29)33-23-35(41(47)37(25-33)43(3,4)5)27-45-39-13-11-12-14-40(39)46-28-36-24-34(26-38(42(36)48)44(6,7)8)32-21-17-30(10-2)18-22-32/h9-10,15-28,39-40,47-48H,1-2,11-14H2,3-8H3/b45-27+,46-28+/t39-,40-/m0/s1.
What are the key properties of 2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-(4-ethenylphenyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-ethenylphenyl)phenol?
2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-(4-ethenylphenyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-ethenylphenyl)phenol has a molecular weight of 638.90 g/mol, XLogP of 11.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-(4-ethenylphenyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-ethenylphenyl)phenol is sourced from PubChem (CID 136817130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).