N,N'-(2-chloro-1,4-phenylene)bis[4-[(4-chloro-2-nitrophenyl)azo]-3-hydroxynaphthalene-2-carboxamide] (CHEM045188)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:55:06 UTC
Update Date2016-11-09 01:23:17 UTC
Accession NumberCHEM045188
Identification
Common NameN,N'-(2-chloro-1,4-phenylene)bis[4-[(4-chloro-2-nitrophenyl)azo]-3-hydroxynaphthalene-2-carboxamide]
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-[2-(4-Chloro-2-nitrophenyl)hydrazin-1-ylidene]-N-{2-chloro-4-[({4-[2-(4-chloro-2-nitrophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalen-2-yl}(hydroxy)methylidene)amino]phenyl}-3-oxo-3,4-dihydronaphthalene-2-carboximidateGenerator
Chemical FormulaC40H23Cl3N8O8
Average Molecular Mass850.020 g/mol
Monoisotopic Mass848.070 g/mol
CAS Registry Number35869-64-8
IUPAC Name4-[2-(4-chloro-2-nitrophenyl)hydrazin-1-ylidene]-N-{2-chloro-4-[({4-[2-(4-chloro-2-nitrophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalen-2-yl}(hydroxy)methylidene)amino]phenyl}-3-oxo-3,4-dihydronaphthalene-2-carboximidic acid
Traditional Name4-[2-(4-chloro-2-nitrophenyl)hydrazin-1-ylidene]-N-{2-chloro-4-[({4-[2-(4-chloro-2-nitrophenyl)hydrazin-1-ylidene]-3-oxonaphthalen-2-yl}(hydroxy)methylidene)amino]phenyl}-3-oxonaphthalene-2-carboximidic acid
SMILESOC(=NC1=CC(Cl)=C(C=C1)N=C(O)C1=CC2=CC=CC=C2C(=NNC2=C(C=C(Cl)C=C2)N(=O)=O)C1=O)C1=CC2=CC=CC=C2C(=NNC2=C(C=C(Cl)C=C2)N(=O)=O)C1=O
InChI IdentifierInChI=1S/C40H23Cl3N8O8/c41-22-9-12-31(33(17-22)50(56)57)46-48-35-25-7-3-1-5-20(25)15-27(37(35)52)39(54)44-24-11-14-30(29(43)19-24)45-40(55)28-16-21-6-2-4-8-26(21)36(38(28)53)49-47-32-13-10-23(42)18-34(32)51(58)59/h1-19,46-47H,(H,44,54)(H,45,55)
InChI KeyMEDUCLLDAABWSK-UHFFFAOYSA-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
  • Nitrobenzene
  • Anilide
  • Nitroaromatic compound
  • Phenylhydrazine
  • N-arylamide
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • C-nitro compound
  • Cyclic ketone
  • Ketone
  • Secondary carboxylic acid amide
  • Organic nitro compound
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Hydrazone
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic zwitterion
  • Organooxygen compound
  • Organohalogen compound
  • Organic oxide
  • Organochloride
  • Organonitrogen compound
  • 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 Solubility0.00023 g/LALOGPS
logP5.92ALOGPS
logP12.54ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)3.22ChemAxon
pKa (Strongest Basic)2.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area239.74 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity229.02 m³·mol⁻¹ChemAxon
Polarizability84.66 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, Positivesplash10-0005-0100401090-9441e215c24dfab061d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udl-1109612280-44f12aef494bb1b6b42aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5l-0902300000-a14f442c9f9ed8c18399Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000000090-61aaa2b69937799447f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000100090-de50cbb9139a87f8419cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fdo-0529701000-534b7918f6c73312dd26Spectrum
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 ID73160559
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available