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

C33H50N2O2 — CID 135511714

IUPAC2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/CCC/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H50N2O2/c1-30(2,3)24-16-22(28(36)26(18-24)32(7,8)9)20-34-14-13-15-35-21-23-17-25(31(4,5)6)19-27(29(23)37)33(10,11)12/h16-21,36-37H,13-15H2,1-12H3/b34-20+,35-21+
InChIKeyDOLVFFGLNYMIPV-VQGAUUQYSA-N
MW506.78 g/mol
LogP8.22
Rot. Bonds6

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

2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol (PubChem CID 135511714) has the molecular formula C33H50N2O2 and a molecular weight of 506.78 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol
PubChem CID135511714
Molecular FormulaC33H50N2O2
Molecular Weight506.78 g/mol
Exact Mass506.39
IUPAC Name2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/CCC/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H50N2O2/c1-30(2,3)24-16-22(28(36)26(18-24)32(7,8)9)20-34-14-13-15-35-21-23-17-25(31(4,5)6)19-27(29(23)37)33(10,11)12/h16-21,36-37H,13-15H2,1-12H3/b34-20+,35-21+
InChIKeyDOLVFFGLNYMIPV-VQGAUUQYSA-N
XLogP8.22
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]propyliminomethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol (CID 135511714) is 2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol is CC(C)(C)c1cc(/C=N/CCC/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]propyliminomethyl]phenol?
The InChIKey is DOLVFFGLNYMIPV-VQGAUUQYSA-N. The full InChI is InChI=1S/C33H50N2O2/c1-30(2,3)24-16-22(28(36)26(18-24)32(7,8)9)20-34-14-13-15-35-21-23-17-25(31(4,5)6)19-27(29(23)37)33(10,11)12/h16-21,36-37H,13-15H2,1-12H3/b34-20+,35-21+.
What are the key properties of 2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol?
2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol has a molecular weight of 506.78 g/mol, XLogP of 8.22, 6 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]propyliminomethyl]phenol is sourced from PubChem (CID 135511714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).