N,N'-(2,5-dichloro-1,4-phenylene)bis[4-[(2,5-dichlorophenyl)azo]-3-hydroxynaphthalene-2-carboxamide] (CHEM045502)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:22:03 UTC
Update Date2016-11-09 01:23:21 UTC
Accession NumberCHEM045502
Identification
Common NameN,N'-(2,5-dichloro-1,4-phenylene)bis[4-[(2,5-dichlorophenyl)azo]-3-hydroxynaphthalene-2-carboxamide]
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC40H22Cl6N6O4
Average Molecular Mass863.350 g/mol
Monoisotopic Mass859.983 g/mol
CAS Registry Number40618-31-3
IUPAC Name(4E)-N-{2,5-dichloro-4-[(4Z)-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-amido]phenyl}-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxamide
Traditional Name(4E)-N-{2,5-dichloro-4-[(4Z)-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-3-oxonaphthalene-2-amido]phenyl}-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-3-oxonaphthalene-2-carboxamide
SMILESClC1=CC(N\N=C2/C(=O)C(=CC3=CC=CC=C23)C(=O)NC2=CC(Cl)=C(NC(=O)C3=CC4=CC=CC=C4\C(=N/NC4=C(Cl)C=CC(Cl)=C4)C3=O)C=C2Cl)=C(Cl)C=C1
InChI IdentifierInChI=1S/C40H22Cl6N6O4/c41-21-9-11-27(43)33(15-21)49-51-35-23-7-3-1-5-19(23)13-25(37(35)53)39(55)47-31-17-30(46)32(18-29(31)45)48-40(56)26-14-20-6-2-4-8-24(20)36(38(26)54)52-50-34-16-22(42)10-12-28(34)44/h1-18,49-50H,(H,47,55)(H,48,56)/b51-35-,52-36+
InChI KeyMNLBCOXUPUYNFP-AQWQROAZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. Naphthalenecarboxylic acids and derivatives are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalenecarboxylic acids and derivatives
Direct ParentNaphthalenecarboxylic acids and derivatives
Alternative Parents
Substituents
  • 2-naphthalenecarboxylic acid or derivatives
  • Anilide
  • N-arylamide
  • Phenylhydrazine
  • 1,4-dichlorobenzene
  • Halobenzene
  • Chlorobenzene
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Cyclic ketone
  • Secondary carboxylic acid amide
  • Ketone
  • Carboxamide group
  • Hydrazone
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility7.1e-05 g/LALOGPS
logP7.91ALOGPS
logP12.34ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)9.52ChemAxon
pKa (Strongest Basic)0.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area141.12 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity227.28 m³·mol⁻¹ChemAxon
Polarizability85.53 ųChemAxon
Number of Rings7ChemAxon
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, Positivesplash10-03di-0102000190-db6b35ace35be9009f97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002u-0204918000-fda05a16cc654569c50cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01xx-0935000000-6e2e8f58d9a590158ef1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0200001090-68973ecded9f46078e97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1706041090-5d2ec2afa466952d1df7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abc-1902000000-7b5518ba1822351c61dfSpectrum
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 ID5489146
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available