2-Naphthalenecarboxamide, N,N'-1,4-phenylenebis[4-[(2,5-dichlorophenyl)azo]-3-hydroxy- (CHEM012190)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:51:11 UTC
Update Date2016-11-09 01:14:31 UTC
Accession NumberCHEM012190
Identification
Common Name2-Naphthalenecarboxamide, N,N'-1,4-phenylenebis[4-[(2,5-dichlorophenyl)azo]-3-hydroxy-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-[(2,5-Dichloro-4'-{2,5-dichloro-4-[({[hydroxy(3-hydroxynaphthalen-2-yl)methylidene]amino}imino)amino]phenyl}-[1,1'-biphenyl]-4-yl)imino]-3-hydroxynaphthalene-2-carbohydrazonateGenerator
Chemical FormulaC40H24Cl4N6O4
Average Molecular Mass794.470 g/mol
Monoisotopic Mass792.061 g/mol
CAS Registry Number3905-19-9
IUPAC NameN-[(2,5-dichloro-4'-{2,5-dichloro-4-[({[hydroxy(3-hydroxynaphthalen-2-yl)methylidene]amino}imino)amino]phenyl}-[1,1'-biphenyl]-4-yl)imino]-3-hydroxynaphthalene-2-carbohydrazonic acid
Traditional NameN-[(2,5-dichloro-4'-{2,5-dichloro-4-[({[hydroxy(3-hydroxynaphthalen-2-yl)methylidene]amino}imino)amino]phenyl}-[1,1'-biphenyl]-4-yl)imino]-3-hydroxynaphthalene-2-carbohydrazonic acid
SMILESOC(=NN=NC1=C(Cl)C=C(C(Cl)=C1)C1=CC=C(C=C1)C1=CC(Cl)=C(C=C1Cl)N=NN=C(O)C1=CC2=CC=CC=C2C=C1O)C1=CC2=CC=CC=C2C=C1O
InChI IdentifierInChI=1S/C40H24Cl4N6O4/c41-31-19-35(45-49-47-39(53)29-13-23-5-1-3-7-25(23)15-37(29)51)33(43)17-27(31)21-9-11-22(12-10-21)28-18-34(44)36(20-32(28)42)46-50-48-40(54)30-14-24-6-2-4-8-26(24)16-38(30)52/h1-20,51-52H,(H,45,47,53)(H,46,48,54)
InChI KeyNAOAIXJLSONHSA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassTerphenyls
Direct ParentP-terphenyls
Alternative Parents
Substituents
  • Para-terphenyl
  • Polychlorinated biphenyl
  • 2-naphthalenecarboxylic acid or derivatives
  • 2-naphthalenecarboxamide
  • Chlorinated biphenyl
  • Biphenyl
  • 2-naphthol
  • Salicylic acid or derivatives
  • Naphthalene
  • 1,4-dichlorobenzene
  • Phenylhydrazine
  • Chlorobenzene
  • Halobenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aryl chloride
  • Aryl halide
  • Vinylogous acid
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen 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 Solubility0.00038 g/LALOGPS
logP7.18ALOGPS
logP14.4ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)5.95ChemAxon
pKa (Strongest Basic)-0.11ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area155.08 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity219.82 m³·mol⁻¹ChemAxon
Polarizability83.21 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, Positivesplash10-0006-0430031900-20f156ee98af08c7841bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dm-0900011500-200f0d470281d5243532Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-0900110000-424461a3a5337aa0aea7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0200012900-ec06104156e33797c64dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-0900004600-17cbcbeb37f195071620Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-1900110000-fa0fe5616dfb8ca2d222Spectrum
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 ID77508
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available