4,5,6,7-tetrabromo-2-(4-{[4-(4,5,6,7-tetrabromo-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)phenyl]methyl}phenyl)-2,3-dihydro-1H-isoindole-1,3-dione (CHEM044069)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:39:12 UTC
Update Date2026-03-27 00:08:39 UTC
Accession NumberCHEM044069
Identification
Common Name4,5,6,7-tetrabromo-2-(4-{[4-(4,5,6,7-tetrabromo-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)phenyl]methyl}phenyl)-2,3-dihydro-1H-isoindole-1,3-dione
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC29H10Br8N2O4
Average Molecular Mass1089.641 g/mol
Monoisotopic Mass1081.411 g/mol
CAS Registry Number32588-74-2
IUPAC Name4,5,6,7-tetrabromo-2-(4-{[4-(4,5,6,7-tetrabromo-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)phenyl]methyl}phenyl)-2,3-dihydro-1H-isoindole-1,3-dione
Traditional Name4,5,6,7-tetrabromo-2-(4-{[4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl]methyl}phenyl)isoindole-1,3-dione
SMILESBrC1=C(Br)C(Br)=C(Br)C2=C1C(=O)N(C2=O)C1=CC=C(CC2=CC=C(C=C2)N2C(=O)C3=C(C2=O)C(Br)=C(Br)C(Br)=C3Br)C=C1
InChI IdentifierInChI=1S/C29H10Br8N2O4/c30-18-14-15(19(31)23(35)22(18)34)27(41)38(26(14)40)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)39-28(42)16-17(29(39)43)21(33)25(37)24(36)20(16)32/h1-8H,9H2
InChI KeyRHFKNNBDKARGKL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Phthalimide
  • Isoindolone
  • Isoindoline
  • Isoindole
  • Isoindole or derivatives
  • Aryl bromide
  • Aryl halide
  • Carboxylic acid imide, n-substituted
  • Carboxylic acid imide
  • Vinylogous halide
  • Carboxylic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organohalogen compound
  • Organobromide
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.0001 g/LALOGPS
logP7.11ALOGPS
logP11.42ChemAxon
logS-7ALOGPS
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area74.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity192.64 m³·mol⁻¹ChemAxon
Polarizability76.07 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-51cf92211e9ceff1f559Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000031000-517d23ed30d2b171aa99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dj-3100096000-321f6b6e204479611b52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-46e8a587f56850c43e61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-6f6efed7d55fa00e1b8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p9-2020009000-5c927e56ca9a91e72da1Spectrum
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 ID122910
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available