4,4'-bis[(4,6-dianilino-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulphonate (CHEM044265)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:58:33 UTC
Update Date2016-11-09 01:23:05 UTC
Accession NumberCHEM044265
Identification
Common Name4,4'-bis[(4,6-dianilino-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulphonate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-{[4,6-bis(phenylimino)-1,3,5-triazinan-2-ylidene]amino}-2-[(e)-2-(4-{[4,6-bis(phenylimino)-1,3,5-triazinan-2-ylidene]amino}-2-sulfophenyl)ethenyl]benzene-1-sulfonateGenerator
5-{[4,6-bis(phenylimino)-1,3,5-triazinan-2-ylidene]amino}-2-[(e)-2-(4-{[4,6-bis(phenylimino)-1,3,5-triazinan-2-ylidene]amino}-2-sulphophenyl)ethenyl]benzene-1-sulphonateGenerator
5-{[4,6-bis(phenylimino)-1,3,5-triazinan-2-ylidene]amino}-2-[(e)-2-(4-{[4,6-bis(phenylimino)-1,3,5-triazinan-2-ylidene]amino}-2-sulphophenyl)ethenyl]benzene-1-sulphonic acidGenerator
Chemical FormulaC44H36N12O6S2
Average Molecular Mass892.970 g/mol
Monoisotopic Mass892.232 g/mol
CAS Registry NumberNot Available
IUPAC Name5-{[4,6-bis(phenylimino)-1,3,5-triazinan-2-ylidene]amino}-2-[(E)-2-(4-{[4,6-bis(phenylimino)-1,3,5-triazinan-2-ylidene]amino}-2-sulfophenyl)ethenyl]benzene-1-sulfonic acid
Traditional Name5-{[4,6-bis(phenylimino)-1,3,5-triazinan-2-ylidene]amino}-2-[(E)-2-(4-{[4,6-bis(phenylimino)-1,3,5-triazinan-2-ylidene]amino}-2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILES[H]\C(=C(\[H])C1=C(C=C(C=C1)N=C1NC(NC(N1)=NC1=CC=CC=C1)=NC1=CC=CC=C1)S(O)(=O)=O)C1=C(C=C(C=C1)N=C1NC(NC(N1)=NC1=CC=CC=C1)=NC1=CC=CC=C1)S(O)(=O)=O
InChI IdentifierInChI=1S/C44H36N12O6S2/c57-63(58,59)37-27-35(49-43-53-39(45-31-13-5-1-6-14-31)51-40(54-43)46-32-15-7-2-8-16-32)25-23-29(37)21-22-30-24-26-36(28-38(30)64(60,61)62)50-44-55-41(47-33-17-9-3-10-18-33)52-42(56-44)48-34-19-11-4-12-20-34/h1-28H,(H,57,58,59)(H,60,61,62)(H3,45,46,49,51,53,54)(H3,47,48,50,52,55,56)/b22-21+
InChI KeyHRHCYUBSBRXMIN-QURGRASLSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassSulfonated stilbenes
Direct ParentSulfonated stilbenes
Alternative Parents
Substituents
  • Sulfonated stilbene
  • Benzenesulfonate
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Aniline or substituted anilines
  • Styrene
  • Aminotriazine
  • Amino-1,3,5-triazine
  • 1,3,5-triazine
  • Benzenoid
  • Triazine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.011 g/LALOGPS
logP2.38ALOGPS
logP3.35ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
pKa (Strongest Basic)-0.31ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area255.08 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity252.57 m³·mol⁻¹ChemAxon
Polarizability95.63 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, Positivesplash10-0006-0000100090-e477b1a2d6d14f47f708Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02be-0012410290-ef8343a7d19c737f7b86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004r-0279530820-df6b1b426e487105b74fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2010000090-8688867592ee50c2376cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-7120002090-1a153144ab21cf4de7f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9130000000-8e1e3872245b4ba5bc0dSpectrum
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 ID5749279
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available