Diindolo[3,2-b:3',2'-m]triphenodioxazine, 8,18-dichloro-5,15-diethyl-5,15-dihydro- (CHEM013236)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:10:22 UTC
Update Date2016-11-09 01:14:44 UTC
Accession NumberCHEM013236
Identification
Common NameDiindolo[3,2-b:3',2'-m]triphenodioxazine, 8,18-dichloro-5,15-diethyl-5,15-dihydro-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC34H22Cl2N4O2
Average Molecular Mass589.480 g/mol
Monoisotopic Mass588.112 g/mol
CAS Registry Number6358-30-1
IUPAC Name2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22,32-tetraazanonacyclo[19.15.0.0^{3,19}.0^{5,17}.0^{7,15}.0^{8,13}.0^{23,35}.0^{25,33}.0^{26,31}]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene
Traditional Name2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22,32-tetraazanonacyclo[19.15.0.0^{3,19}.0^{5,17}.0^{7,15}.0^{8,13}.0^{23,35}.0^{25,33}.0^{26,31}]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene
SMILESCCN1C2=CC=CC=C2C2=CC3=C(OC4=C(Cl)C5=NC6=C(OC5=C(Cl)C4=N3)C=C3N(CC)C4=CC=CC=C4C3=C6)C=C12
InChI IdentifierInChI=1S/C34H22Cl2N4O2/c1-3-39-23-11-7-5-9-17(23)19-13-21-27(15-25(19)39)41-33-29(35)32-34(30(36)31(33)37-21)42-28-16-26-20(14-22(28)38-32)18-10-6-8-12-24(18)40(26)4-2/h5-16H,3-4H2,1-2H3
InChI KeyCGLVZFOCZLHKOH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazines
Sub ClassPhenoxazines
Direct ParentPhenoxazines
Alternative Parents
Substituents
  • Phenoxazine
  • Carbazole
  • Diaryl ether
  • N-alkylindole
  • Indole
  • Indole or derivatives
  • Benzenoid
  • Substituted pyrrole
  • Aryl halide
  • Aryl chloride
  • Pyrrole
  • Heteroaromatic compound
  • Oxacycle
  • Azacycle
  • Ether
  • Hydrocarbon derivative
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organopnictogen 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 Solubility0.0077 g/LALOGPS
logP7.53ALOGPS
logP8.15ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.04 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity172.56 m³·mol⁻¹ChemAxon
Polarizability65.83 ųChemAxon
Number of Rings9ChemAxon
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, Positivesplash10-000i-0100090000-b66b10570ad583959839Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000090000-a9055cf323562d75123dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0900010000-838fc5425d670e981fc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000090000-985a5ff9a034be042ff0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000090000-4a3d93172459317fb636Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00rx-0301190000-5b8373153f20842b4871Spectrum
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 ID61387
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available