4,4',4''-(1-methylpropan-1-yl-3-ylidene)tris(2-cyclohexyl-5-methylphenol) (CHEM044828)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:36:26 UTC
Update Date2016-11-09 01:23:13 UTC
Accession NumberCHEM044828
Identification
Common Name4,4',4''-(1-methylpropan-1-yl-3-ylidene)tris(2-cyclohexyl-5-methylphenol)
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC43H58O3
Average Molecular Mass622.934 g/mol
Monoisotopic Mass622.439 g/mol
CAS Registry NumberNot Available
IUPAC Name4-[1,1-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butyl]-2-cyclohexyl-5-methylphenol
Traditional Name4-[1,1-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butyl]-2-cyclohexyl-5-methylphenol
SMILESCCCC(C1=CC(C2CCCCC2)=C(O)C=C1C)(C1=CC(C2CCCCC2)=C(O)C=C1C)C1=CC(C2CCCCC2)=C(O)C=C1C
InChI IdentifierInChI=1S/C43H58O3/c1-5-21-43(37-25-34(40(44)22-28(37)2)31-15-9-6-10-16-31,38-26-35(41(45)23-29(38)3)32-17-11-7-12-18-32)39-27-36(42(46)24-30(39)4)33-19-13-8-14-20-33/h22-27,31-33,44-46H,5-21H2,1-4H3
InChI KeyLAQVOQJBGSOLBY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassTriphenyl compounds
Sub ClassNot Available
Direct ParentTriphenyl compounds
Alternative Parents
Substituents
  • Triphenyl compound
  • Bisphenol
  • Cyclohexylphenol
  • M-cresol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Phenol
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.3e-05 g/LALOGPS
logP9.08ALOGPS
logP13.65ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)10.02ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity194.64 m³·mol⁻¹ChemAxon
Polarizability75.67 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1000019000-afece716bbb793a9b9f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00e9-5000095000-aff7eb5e55405622db78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0560-7000091000-08b7e8940e2ad42cd59bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000009000-a40df0013bcc9f54ec56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0000019000-eb7267c139427ceac199Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056c-3100293000-ec120fb123cebf038751Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID18929383
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available