2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol

C36H56N2O2 — CID 135404188

IUPAC2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/C(C)(C)C(C)(C)/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H56N2O2/c1-31(2,3)25-17-23(29(39)27(19-25)33(7,8)9)21-37-35(13,14)36(15,16)38-22-24-18-26(32(4,5)6)20-28(30(24)40)34(10,11)12/h17-22,39-40H,1-16H3/b37-21+,38-22+
InChIKeyZTDNTQMYPZYXNP-DITNJDIQSA-N
MW548.86 g/mol
LogP9.38
Rot. Bonds5

About 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol

2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol (PubChem CID 135404188) has the molecular formula C36H56N2O2 and a molecular weight of 548.86 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol
PubChem CID135404188
Molecular FormulaC36H56N2O2
Molecular Weight548.86 g/mol
Exact Mass548.43
IUPAC Name2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/C(C)(C)C(C)(C)/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H56N2O2/c1-31(2,3)25-17-23(29(39)27(19-25)33(7,8)9)21-37-35(13,14)36(15,16)38-22-24-18-26(32(4,5)6)20-28(30(24)40)34(10,11)12/h17-22,39-40H,1-16H3/b37-21+,38-22+
InChIKeyZTDNTQMYPZYXNP-DITNJDIQSA-N
XLogP9.38
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.86
LogP ≤ 59.38
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-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol (CID 135404188) is 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol is CC(C)(C)c1cc(/C=N/C(C)(C)C(C)(C)/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol?
The InChIKey is ZTDNTQMYPZYXNP-DITNJDIQSA-N. The full InChI is InChI=1S/C36H56N2O2/c1-31(2,3)25-17-23(29(39)27(19-25)33(7,8)9)21-37-35(13,14)36(15,16)38-22-24-18-26(32(4,5)6)20-28(30(24)40)34(10,11)12/h17-22,39-40H,1-16H3/b37-21+,38-22+.
What are the key properties of 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol?
2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol has a molecular weight of 548.86 g/mol, XLogP of 9.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol is sourced from PubChem (CID 135404188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).