N,N'-naphthalene-1,5-diylbis[4-[(2,3-dichlorophenyl)azo]-3-hydroxynaphthalene-2-carboxamide] (CHEM045550)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:25:40 UTC
Update Date2016-11-09 01:23:22 UTC
Accession NumberCHEM045550
Identification
Common NameN,N'-naphthalene-1,5-diylbis[4-[(2,3-dichlorophenyl)azo]-3-hydroxynaphthalene-2-carboxamide]
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC44H26Cl4N6O4
Average Molecular Mass844.530 g/mol
Monoisotopic Mass842.077 g/mol
CAS Registry Number68516-75-6
IUPAC Name(4E)-4-[2-(2,3-dichlorophenyl)hydrazin-1-ylidene]-N-[5-({[(4Z)-4-[2-(2,3-dichlorophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalen-2-yl](hydroxy)methylidene}amino)naphthalen-1-yl]-3-oxo-3,4-dihydronaphthalene-2-carboximidic acid
Traditional Name(4E)-4-[2-(2,3-dichlorophenyl)hydrazin-1-ylidene]-N-[5-({[(4Z)-4-[2-(2,3-dichlorophenyl)hydrazin-1-ylidene]-3-oxonaphthalen-2-yl](hydroxy)methylidene}amino)naphthalen-1-yl]-3-oxonaphthalene-2-carboximidic acid
SMILESOC(=NC1=CC=CC2=C1C=CC=C2N=C(O)C1=CC2=CC=CC=C2\C(=N\NC2=CC=CC(Cl)=C2Cl)C1=O)C1=CC2=CC=CC=C2\C(=N/NC2=CC=CC(Cl)=C2Cl)C1=O
InChI IdentifierInChI=1S/C44H26Cl4N6O4/c45-31-15-7-19-35(37(31)47)51-53-39-25-11-3-1-9-23(25)21-29(41(39)55)43(57)49-33-17-5-14-28-27(33)13-6-18-34(28)50-44(58)30-22-24-10-2-4-12-26(24)40(42(30)56)54-52-36-20-8-16-32(46)38(36)48/h1-22,51-52H,(H,49,57)(H,50,58)/b53-39-,54-40+
InChI KeyBUYSBTOYLGJGAQ-OOJZLWMKSA-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
  • N-arylamide
  • Phenylhydrazine
  • 1,2-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 Solubility0.00018 g/LALOGPS
logP6.88ALOGPS
logP13.14ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)3.47ChemAxon
pKa (Strongest Basic)2.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area148.1 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity235.63 m³·mol⁻¹ChemAxon
Polarizability87.36 ųChemAxon
Number of Rings8ChemAxon
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, Positivesplash10-0006-0100201090-f37b2b96ae49bbc6810cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fu-0105906000-e28f606ee9c5241d4144Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02h9-0924200000-bd9c98d1c313d40259d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0200001090-f569a829a4ef7acbbf6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-0614121090-853693576ec28b2a1d80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-1901000000-a8d66c2b81e23fb9c869Spectrum
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 ID5490429
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available