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

C42H52N2O3 — CID 137211461

IUPAC2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N\c2ccccc2Oc2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C42H52N2O3/c1-39(2,3)29-21-27(37(45)31(23-29)41(7,8)9)25-43-33-17-13-15-19-35(33)47-36-20-16-14-18-34(36)44-26-28-22-30(40(4,5)6)24-32(38(28)46)42(10,11)12/h13-26,45-46H,1-12H3/b43-25-,44-26+
InChIKeyIGCCWTQMCCXNHO-OBWYSMLFSA-N
MW632.89 g/mol
LogP11.58
Rot. Bonds6

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

2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol (PubChem CID 137211461) has the molecular formula C42H52N2O3 and a molecular weight of 632.89 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
PubChem CID137211461
Molecular FormulaC42H52N2O3
Molecular Weight632.89 g/mol
Exact Mass632.40
IUPAC Name2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N\c2ccccc2Oc2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C42H52N2O3/c1-39(2,3)29-21-27(37(45)31(23-29)41(7,8)9)25-43-33-17-13-15-19-35(33)47-36-20-16-14-18-34(36)44-26-28-22-30(40(4,5)6)24-32(38(28)46)42(10,11)12/h13-26,45-46H,1-12H3/b43-25-,44-26+
InChIKeyIGCCWTQMCCXNHO-OBWYSMLFSA-N
XLogP11.58
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.89
LogP ≤ 511.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]iminomethyl]phenol;trichlorotitanium
CID 162285378
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]benzaldehyde
CID 135980172
2,4-ditert-butyl-6-[[2-(2,6-dimethylphenoxy)phenyl]iminomethyl]phenol;2,4-ditert-butyl-6-[[2-(N-methylanilino)phenyl]iminomethyl]phenol
CID 137057879
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol;ethane;toluene
CID 143795526
2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol
CID 155648257
2-tert-butyl-6-[[2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 158206188
CID 162278985
CID 162278985
2,4-ditert-butyl-6-[(2-cyclopentylphenyl)iminomethyl]phenol
CID 137225849
3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde
CID 175778675

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol (CID 137211461) is 2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol is CC(C)(C)c1cc(/C=N\c2ccccc2Oc2ccccc2/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-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol?
The InChIKey is IGCCWTQMCCXNHO-OBWYSMLFSA-N. The full InChI is InChI=1S/C42H52N2O3/c1-39(2,3)29-21-27(37(45)31(23-29)41(7,8)9)25-43-33-17-13-15-19-35(33)47-36-20-16-14-18-34(36)44-26-28-22-30(40(4,5)6)24-32(38(28)46)42(10,11)12/h13-26,45-46H,1-12H3/b43-25-,44-26+.
What are the key properties of 2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol?
2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol has a molecular weight of 632.89 g/mol, XLogP of 11.58, 6 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-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol is sourced from PubChem (CID 137211461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).