4-butan-2-yl-2-[[4-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tert-butylphenol

C36H54N2O2 — CID 137035642

IUPAC4-butan-2-yl-2-[[4-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tert-butylphenol
SMILESCCC(C)c1cc(/C=N/C2CCC(/N=C/c3cc(C(C)CC)cc(C(C)(C)C)c3O)CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H54N2O2/c1-11-23(3)25-17-27(33(39)31(19-25)35(5,6)7)21-37-29-13-15-30(16-14-29)38-22-28-18-26(24(4)12-2)20-32(34(28)40)36(8,9)10/h17-24,29-30,39-40H,11-16H2,1-10H3/b37-21+,38-22+
InChIKeyPPKDUKAFGFUHDL-DITNJDIQSA-N
MW546.84 g/mol
LogP9.57
Rot. Bonds8

About 4-butan-2-yl-2-[[4-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tert-butylphenol

4-butan-2-yl-2-[[4-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tert-butylphenol (PubChem CID 137035642) has the molecular formula C36H54N2O2 and a molecular weight of 546.84 g/mol. Its IUPAC name is 4-butan-2-yl-2-[[4-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tert-butylphenol.

Molecular Properties

Compound Name4-butan-2-yl-2-[[4-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tert-butylphenol
PubChem CID137035642
Molecular FormulaC36H54N2O2
Molecular Weight546.84 g/mol
Exact Mass546.42
IUPAC Name4-butan-2-yl-2-[[4-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tert-butylphenol
SMILESCCC(C)c1cc(/C=N/C2CCC(/N=C/c3cc(C(C)CC)cc(C(C)(C)C)c3O)CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H54N2O2/c1-11-23(3)25-17-27(33(39)31(19-25)35(5,6)7)21-37-29-13-15-30(16-14-29)38-22-28-18-26(24(4)12-2)20-32(34(28)40)36(8,9)10/h17-24,29-30,39-40H,11-16H2,1-10H3/b37-21+,38-22+
InChIKeyPPKDUKAFGFUHDL-DITNJDIQSA-N
XLogP9.57
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.84
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-butan-2-yl-2-[[4-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tert-butylphenol with MolForge

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Launch Full Analysis

Related Compounds

4-butan-2-yl-2-[[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]methyliminomethyl]-6-tert-butylphenol
CID 137091614
4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol
CID 137166474
5-butan-2-yl-3-tert-butyl-2-hydroxybenzaldehyde
CID 22082143
2-tert-butyl-6-[[4-[[3-tert-butyl-2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(3-methylbutyl)phenol
CID 137047771
2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-propan-2-ylphenol
CID 137091613
4-butan-2-yl-2-[[3-[(5-butan-2-yl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate
CID 173034012
4-(4-butan-2-yl-2,6-ditert-butylphenyl)-2,6-ditert-butylphenol
CID 144959528
2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-methylphenol;cobalt(2+);diacetate
CID 158300615
[4-[3-[[2-[[5-[1,7-bis(tributylazaniumyl)heptan-4-yl]-3-tert-butyl-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-5-tert-butyl-4-hydroxyphenyl]-7-(tributylazaniumyl)heptyl]-tributylazanium
CID 139291160
bis(2-tert-butyl-6-(cyclopropyliminomethyl)phenol);dichlorozirconium
CID 139252627
2-tert-butyl-6-methanimidoyl-4-propan-2-ylphenol;N-cyclohexyl-1-(3,5-ditert-butylphenyl)methanimine
CID 144903145
5-butan-2-yl-3-tert-butyl-2-hydroxybenzenesulfonamide
CID 87743869

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-[[4-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tert-butylphenol?
The IUPAC name of 4-butan-2-yl-2-[[4-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tert-butylphenol (CID 137035642) is 4-butan-2-yl-2-[[4-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tert-butylphenol.
What is the SMILES notation for 4-butan-2-yl-2-[[4-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tert-butylphenol?
The canonical SMILES for 4-butan-2-yl-2-[[4-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tert-butylphenol is CCC(C)c1cc(/C=N/C2CCC(/N=C/c3cc(C(C)CC)cc(C(C)(C)C)c3O)CC2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-butan-2-yl-2-[[4-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tert-butylphenol?
The InChIKey is PPKDUKAFGFUHDL-DITNJDIQSA-N. The full InChI is InChI=1S/C36H54N2O2/c1-11-23(3)25-17-27(33(39)31(19-25)35(5,6)7)21-37-29-13-15-30(16-14-29)38-22-28-18-26(24(4)12-2)20-32(34(28)40)36(8,9)10/h17-24,29-30,39-40H,11-16H2,1-10H3/b37-21+,38-22+.
What are the key properties of 4-butan-2-yl-2-[[4-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tert-butylphenol?
4-butan-2-yl-2-[[4-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tert-butylphenol has a molecular weight of 546.84 g/mol, XLogP of 9.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-[[4-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tert-butylphenol is sourced from PubChem (CID 137035642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).