2,4-ditert-butyl-6-[2-[1-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]triazol-4-yl]anilino]phenol

C42H53N5O2 — CID 137252194

IUPAC2,4-ditert-butyl-6-[2-[1-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]triazol-4-yl]anilino]phenol
SMILESCC(C)(C)c1cc(Nc2ccccc2-c2cn(-c3ccccc3Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nn2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C42H53N5O2/c1-39(2,3)26-21-29(41(7,8)9)37(48)33(23-26)43-31-18-14-13-17-28(31)35-25-47(46-45-35)36-20-16-15-19-32(36)44-34-24-27(40(4,5)6)22-30(38(34)49)42(10,11)12/h13-25,43-44,48-49H,1-12H3
InChIKeyHZCWMFBHQTURFB-UHFFFAOYSA-N
MW659.92 g/mol
LogP11.02
Rot. Bonds6

About 2,4-ditert-butyl-6-[2-[1-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]triazol-4-yl]anilino]phenol

2,4-ditert-butyl-6-[2-[1-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]triazol-4-yl]anilino]phenol (PubChem CID 137252194) has the molecular formula C42H53N5O2 and a molecular weight of 659.92 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[2-[1-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]triazol-4-yl]anilino]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[2-[1-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]triazol-4-yl]anilino]phenol
PubChem CID137252194
Molecular FormulaC42H53N5O2
Molecular Weight659.92 g/mol
Exact Mass659.42
IUPAC Name2,4-ditert-butyl-6-[2-[1-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]triazol-4-yl]anilino]phenol
SMILESCC(C)(C)c1cc(Nc2ccccc2-c2cn(-c3ccccc3Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nn2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C42H53N5O2/c1-39(2,3)26-21-29(41(7,8)9)37(48)33(23-26)43-31-18-14-13-17-28(31)35-25-47(46-45-35)36-20-16-15-19-32(36)44-34-24-27(40(4,5)6)22-30(38(34)49)42(10,11)12/h13-25,43-44,48-49H,1-12H3
InChIKeyHZCWMFBHQTURFB-UHFFFAOYSA-N
XLogP11.02
TPSA95.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.92
LogP ≤ 511.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]sulfanylanilino]phenol
CID 102359329
2,4-ditert-butyl-6-(2-ethylanilino)phenol
CID 86036245
2,4-ditert-butyl-6-(methylamino)phenol
CID 57470249
2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158028605
2-[4-(2-chlorophenyl)triazol-1-yl]-6-methylphenol
CID 175178239
2,4-ditert-butyl-6-[6-(2-fluorophenyl)-2-pyridinyl]phenol
CID 136790275
2,4-ditert-butyl-6-(1-hydroxy-1-phenylethyl)phenol
CID 91693696
2-(2-tert-butyl-5-methylanilino)phenol
CID 69284004
2-[4-(2,4-difluorophenyl)triazol-1-yl]phenol
CID 122501213
2,4-ditert-butyl-6-phenylphenol;titanium
CID 175919247
2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)-2-pyridinyl]phenol
CID 136669231
2,4-ditert-butyl-6-isoindol-2-ylphenol;3,5-ditert-butylphenol
CID 159562105

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[2-[1-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]triazol-4-yl]anilino]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[2-[1-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]triazol-4-yl]anilino]phenol (CID 137252194) is 2,4-ditert-butyl-6-[2-[1-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]triazol-4-yl]anilino]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[2-[1-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]triazol-4-yl]anilino]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[2-[1-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]triazol-4-yl]anilino]phenol is CC(C)(C)c1cc(Nc2ccccc2-c2cn(-c3ccccc3Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nn2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[2-[1-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]triazol-4-yl]anilino]phenol?
The InChIKey is HZCWMFBHQTURFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N5O2/c1-39(2,3)26-21-29(41(7,8)9)37(48)33(23-26)43-31-18-14-13-17-28(31)35-25-47(46-45-35)36-20-16-15-19-32(36)44-34-24-27(40(4,5)6)22-30(38(34)49)42(10,11)12/h13-25,43-44,48-49H,1-12H3.
What are the key properties of 2,4-ditert-butyl-6-[2-[1-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]triazol-4-yl]anilino]phenol?
2,4-ditert-butyl-6-[2-[1-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]triazol-4-yl]anilino]phenol has a molecular weight of 659.92 g/mol, XLogP of 11.02, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[2-[1-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]triazol-4-yl]anilino]phenol is sourced from PubChem (CID 137252194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).