2,4-ditert-butyl-6-[[6-[(2-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol

C27H31N3O2 — CID 177418158

IUPAC2,4-ditert-butyl-6-[[6-[(2-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol
SMILESCC(C)(C)c1cc(/N=C/c2cccc(/C=N/c3ccccc3O)n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H31N3O2/c1-26(2,3)18-14-21(27(4,5)6)25(32)23(15-18)29-17-20-11-9-10-19(30-20)16-28-22-12-7-8-13-24(22)31/h7-17,31-32H,1-6H3/b28-16+,29-17+
InChIKeyJNICMQHJMPARSR-LPHFKDDMSA-N
MW429.56 g/mol
LogP6.59
Rot. Bonds4

About 2,4-ditert-butyl-6-[[6-[(2-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol

2,4-ditert-butyl-6-[[6-[(2-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol (PubChem CID 177418158) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[6-[(2-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[6-[(2-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol
PubChem CID177418158
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name2,4-ditert-butyl-6-[[6-[(2-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol
SMILESCC(C)(C)c1cc(/N=C/c2cccc(/C=N/c3ccccc3O)n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H31N3O2/c1-26(2,3)18-14-21(27(4,5)6)25(32)23(15-18)29-17-20-11-9-10-19(30-20)16-28-22-12-7-8-13-24(22)31/h7-17,31-32H,1-6H3/b28-16+,29-17+
InChIKeyJNICMQHJMPARSR-LPHFKDDMSA-N
XLogP6.59
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135980173
2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium
CID 160643890
2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
CID 137211461
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]benzaldehyde
CID 135980172
2-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-1-benzothiophen-3-ol
CID 135975994
3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde
CID 175778675
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol;ethane;toluene
CID 143795526
CID 162278985
CID 162278985
2-tert-butyl-6-[[2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 158206188
2,4-ditert-butyl-6-[(2-cyclopentylphenyl)iminomethyl]phenol
CID 137225849
bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium)
CID 135423433

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[6-[(2-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[6-[(2-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol (CID 177418158) is 2,4-ditert-butyl-6-[[6-[(2-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[6-[(2-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[6-[(2-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol is CC(C)(C)c1cc(/N=C/c2cccc(/C=N/c3ccccc3O)n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[6-[(2-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol?
The InChIKey is JNICMQHJMPARSR-LPHFKDDMSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-26(2,3)18-14-21(27(4,5)6)25(32)23(15-18)29-17-20-11-9-10-19(30-20)16-28-22-12-7-8-13-24(22)31/h7-17,31-32H,1-6H3/b28-16+,29-17+.
What are the key properties of 2,4-ditert-butyl-6-[[6-[(2-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol?
2,4-ditert-butyl-6-[[6-[(2-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol has a molecular weight of 429.56 g/mol, XLogP of 6.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[6-[(2-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol is sourced from PubChem (CID 177418158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).