4-tert-butyl-2-[[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-chlorophenol

C28H36Cl2N2O2 — CID 5073488

IUPAC4-tert-butyl-2-[[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-chlorophenol
SMILESCC(C)(C)c1cc(Cl)c(O)c(/C=N/C2CCCCC2/N=C/c2cc(C(C)(C)C)cc(Cl)c2O)c1
InChIInChI=1S/C28H36Cl2N2O2/c1-27(2,3)19-11-17(25(33)21(29)13-19)15-31-23-9-7-8-10-24(23)32-16-18-12-20(28(4,5)6)14-22(30)26(18)34/h11-16,23-24,33-34H,7-10H2,1-6H3/b31-15+,32-16+
InChIKeyDBYQQOUSHXHMFK-IHXWQEJPSA-N
MW503.51 g/mol
LogP7.85
Rot. Bonds4

About 4-tert-butyl-2-[[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-chlorophenol

4-tert-butyl-2-[[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-chlorophenol (PubChem CID 5073488) has the molecular formula C28H36Cl2N2O2 and a molecular weight of 503.51 g/mol. Its IUPAC name is 4-tert-butyl-2-[[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-chlorophenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-chlorophenol
PubChem CID5073488
Molecular FormulaC28H36Cl2N2O2
Molecular Weight503.51 g/mol
Exact Mass502.22
IUPAC Name4-tert-butyl-2-[[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-chlorophenol
SMILESCC(C)(C)c1cc(Cl)c(O)c(/C=N/C2CCCCC2/N=C/c2cc(C(C)(C)C)cc(Cl)c2O)c1
InChIInChI=1S/C28H36Cl2N2O2/c1-27(2,3)19-11-17(25(33)21(29)13-19)15-31-23-9-7-8-10-24(23)32-16-18-12-20(28(4,5)6)14-22(30)26(18)34/h11-16,23-24,33-34H,7-10H2,1-6H3/b31-15+,32-16+
InChIKeyDBYQQOUSHXHMFK-IHXWQEJPSA-N
XLogP7.85
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-chlorophenol?
The IUPAC name of 4-tert-butyl-2-[[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-chlorophenol (CID 5073488) is 4-tert-butyl-2-[[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-chlorophenol.
What is the SMILES notation for 4-tert-butyl-2-[[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-chlorophenol?
The canonical SMILES for 4-tert-butyl-2-[[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-chlorophenol is CC(C)(C)c1cc(Cl)c(O)c(/C=N/C2CCCCC2/N=C/c2cc(C(C)(C)C)cc(Cl)c2O)c1.
What is the InChIKey of 4-tert-butyl-2-[[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-chlorophenol?
The InChIKey is DBYQQOUSHXHMFK-IHXWQEJPSA-N. The full InChI is InChI=1S/C28H36Cl2N2O2/c1-27(2,3)19-11-17(25(33)21(29)13-19)15-31-23-9-7-8-10-24(23)32-16-18-12-20(28(4,5)6)14-22(30)26(18)34/h11-16,23-24,33-34H,7-10H2,1-6H3/b31-15+,32-16+.
What are the key properties of 4-tert-butyl-2-[[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-chlorophenol?
4-tert-butyl-2-[[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-chlorophenol has a molecular weight of 503.51 g/mol, XLogP of 7.85, 4 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-3-chloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-chlorophenol is sourced from PubChem (CID 5073488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).