2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]sulfanylanilino]phenol

C40H52N2O2S — CID 102359329

IUPAC2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]sulfanylanilino]phenol
SMILESCC(C)(C)c1cc(Nc2ccccc2Sc2ccccc2Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C40H52N2O2S/c1-37(2,3)25-21-27(39(7,8)9)35(43)31(23-25)41-29-17-13-15-19-33(29)45-34-20-16-14-18-30(34)42-32-24-26(38(4,5)6)22-28(36(32)44)40(10,11)12/h13-24,41-44H,1-12H3
InChIKeySCVNBSSQBYMTSD-UHFFFAOYSA-N
MW624.94 g/mol
LogP11.93
Rot. Bonds6

About 2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]sulfanylanilino]phenol

2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]sulfanylanilino]phenol (PubChem CID 102359329) has the molecular formula C40H52N2O2S and a molecular weight of 624.94 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]sulfanylanilino]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]sulfanylanilino]phenol
PubChem CID102359329
Molecular FormulaC40H52N2O2S
Molecular Weight624.94 g/mol
Exact Mass624.37
IUPAC Name2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]sulfanylanilino]phenol
SMILESCC(C)(C)c1cc(Nc2ccccc2Sc2ccccc2Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C40H52N2O2S/c1-37(2,3)25-21-27(39(7,8)9)35(43)31(23-25)41-29-17-13-15-19-33(29)45-34-20-16-14-18-30(34)42-32-24-26(38(4,5)6)22-28(36(32)44)40(10,11)12/h13-24,41-44H,1-12H3
InChIKeySCVNBSSQBYMTSD-UHFFFAOYSA-N
XLogP11.93
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.94
LogP ≤ 511.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]sulfanylanilino]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-ditert-butyl-6-(2-ethylanilino)phenol
CID 86036245
2,4-ditert-butyl-6-(methylamino)phenol
CID 57470249
2,4-ditert-butyl-6-phenylsulfanylphenol
CID 12058921
bis(copper(1+));bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylphenol);dichloride
CID 10898436
2,4-ditert-butyl-6-[2-[1-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]triazol-4-yl]anilino]phenol
CID 137252194
2,4-ditert-butyl-6-(1-hydroxy-1-phenylethyl)phenol
CID 91693696
tris(2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol);trihydrochloride
CID 175288400
2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol;titanium(3+);trichloride
CID 174966466
4-(4-anilinoanilino)-2,6-ditert-butylphenol
CID 14649918
2,4-ditert-butyl-6-phenylphenol;titanium
CID 175919247
2,4-ditert-butyl-6-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-methoxyphenyl]sulfanyl-3-methoxyphenyl]phenol
CID 87581365
2-[(2-bromophenyl)-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol
CID 177499122

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]sulfanylanilino]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]sulfanylanilino]phenol (CID 102359329) is 2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]sulfanylanilino]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]sulfanylanilino]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]sulfanylanilino]phenol is CC(C)(C)c1cc(Nc2ccccc2Sc2ccccc2Nc2cc(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-hydroxyanilino)phenyl]sulfanylanilino]phenol?
The InChIKey is SCVNBSSQBYMTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N2O2S/c1-37(2,3)25-21-27(39(7,8)9)35(43)31(23-25)41-29-17-13-15-19-33(29)45-34-20-16-14-18-30(34)42-32-24-26(38(4,5)6)22-28(36(32)44)40(10,11)12/h13-24,41-44H,1-12H3.
What are the key properties of 2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]sulfanylanilino]phenol?
2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]sulfanylanilino]phenol has a molecular weight of 624.94 g/mol, XLogP of 11.93, 6 rotatable bonds, 4 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-hydroxyanilino)phenyl]sulfanylanilino]phenol is sourced from PubChem (CID 102359329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).