2-(4-tert-butyl-2,6-dimethylphenyl)-6-[[(1S,2S)-2-[[3-(4-tert-butyl-2,6-dimethylphenyl)-2-hydroxy-5-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol

C46H58N2O2 — CID 136693668

IUPAC2-(4-tert-butyl-2,6-dimethylphenyl)-6-[[(1S,2S)-2-[[3-(4-tert-butyl-2,6-dimethylphenyl)-2-hydroxy-5-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol
SMILESCc1cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C)cc(-c3c(C)cc(C(C)(C)C)cc3C)c2O)c(O)c(-c2c(C)cc(C(C)(C)C)cc2C)c1
InChIInChI=1S/C46H58N2O2/c1-27-17-33(43(49)37(19-27)41-29(3)21-35(22-30(41)4)45(7,8)9)25-47-39-15-13-14-16-40(39)48-26-34-18-28(2)20-38(44(34)50)42-31(5)23-36(24-32(42)6)46(10,11)12/h17-26,39-40,49-50H,13-16H2,1-12H3/b47-25+,48-26+/t39-,40-/m0/s1
InChIKeyAUPCYVUVWIMTIJ-OTWQHMKDSA-N
MW670.98 g/mol
LogP11.73
Rot. Bonds6

About 2-(4-tert-butyl-2,6-dimethylphenyl)-6-[[(1S,2S)-2-[[3-(4-tert-butyl-2,6-dimethylphenyl)-2-hydroxy-5-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol

2-(4-tert-butyl-2,6-dimethylphenyl)-6-[[(1S,2S)-2-[[3-(4-tert-butyl-2,6-dimethylphenyl)-2-hydroxy-5-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol (PubChem CID 136693668) has the molecular formula C46H58N2O2 and a molecular weight of 670.98 g/mol. Its IUPAC name is 2-(4-tert-butyl-2,6-dimethylphenyl)-6-[[(1S,2S)-2-[[3-(4-tert-butyl-2,6-dimethylphenyl)-2-hydroxy-5-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol.

Molecular Properties

Compound Name2-(4-tert-butyl-2,6-dimethylphenyl)-6-[[(1S,2S)-2-[[3-(4-tert-butyl-2,6-dimethylphenyl)-2-hydroxy-5-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol
PubChem CID136693668
Molecular FormulaC46H58N2O2
Molecular Weight670.98 g/mol
Exact Mass670.45
IUPAC Name2-(4-tert-butyl-2,6-dimethylphenyl)-6-[[(1S,2S)-2-[[3-(4-tert-butyl-2,6-dimethylphenyl)-2-hydroxy-5-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol
SMILESCc1cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C)cc(-c3c(C)cc(C(C)(C)C)cc3C)c2O)c(O)c(-c2c(C)cc(C(C)(C)C)cc2C)c1
InChIInChI=1S/C46H58N2O2/c1-27-17-33(43(49)37(19-27)41-29(3)21-35(22-30(41)4)45(7,8)9)25-47-39-15-13-14-16-40(39)48-26-34-18-28(2)20-38(44(34)50)42-31(5)23-36(24-32(42)6)46(10,11)12/h17-26,39-40,49-50H,13-16H2,1-12H3/b47-25+,48-26+/t39-,40-/m0/s1
InChIKeyAUPCYVUVWIMTIJ-OTWQHMKDSA-N
XLogP11.73
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.98
LogP ≤ 511.73
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 2-(4-tert-butyl-2,6-dimethylphenyl)-6-[[(1S,2S)-2-[[3-(4-tert-butyl-2,6-dimethylphenyl)-2-hydroxy-5-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol?
The IUPAC name of 2-(4-tert-butyl-2,6-dimethylphenyl)-6-[[(1S,2S)-2-[[3-(4-tert-butyl-2,6-dimethylphenyl)-2-hydroxy-5-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol (CID 136693668) is 2-(4-tert-butyl-2,6-dimethylphenyl)-6-[[(1S,2S)-2-[[3-(4-tert-butyl-2,6-dimethylphenyl)-2-hydroxy-5-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol.
What is the SMILES notation for 2-(4-tert-butyl-2,6-dimethylphenyl)-6-[[(1S,2S)-2-[[3-(4-tert-butyl-2,6-dimethylphenyl)-2-hydroxy-5-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol?
The canonical SMILES for 2-(4-tert-butyl-2,6-dimethylphenyl)-6-[[(1S,2S)-2-[[3-(4-tert-butyl-2,6-dimethylphenyl)-2-hydroxy-5-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol is Cc1cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C)cc(-c3c(C)cc(C(C)(C)C)cc3C)c2O)c(O)c(-c2c(C)cc(C(C)(C)C)cc2C)c1.
What is the InChIKey of 2-(4-tert-butyl-2,6-dimethylphenyl)-6-[[(1S,2S)-2-[[3-(4-tert-butyl-2,6-dimethylphenyl)-2-hydroxy-5-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol?
The InChIKey is AUPCYVUVWIMTIJ-OTWQHMKDSA-N. The full InChI is InChI=1S/C46H58N2O2/c1-27-17-33(43(49)37(19-27)41-29(3)21-35(22-30(41)4)45(7,8)9)25-47-39-15-13-14-16-40(39)48-26-34-18-28(2)20-38(44(34)50)42-31(5)23-36(24-32(42)6)46(10,11)12/h17-26,39-40,49-50H,13-16H2,1-12H3/b47-25+,48-26+/t39-,40-/m0/s1.
What are the key properties of 2-(4-tert-butyl-2,6-dimethylphenyl)-6-[[(1S,2S)-2-[[3-(4-tert-butyl-2,6-dimethylphenyl)-2-hydroxy-5-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol?
2-(4-tert-butyl-2,6-dimethylphenyl)-6-[[(1S,2S)-2-[[3-(4-tert-butyl-2,6-dimethylphenyl)-2-hydroxy-5-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol has a molecular weight of 670.98 g/mol, XLogP of 11.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2,6-dimethylphenyl)-6-[[(1S,2S)-2-[[3-(4-tert-butyl-2,6-dimethylphenyl)-2-hydroxy-5-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol is sourced from PubChem (CID 136693668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).