C.I. Pigment Blue 61 (CHEM009923)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:13:27 UTC
Update Date2016-11-09 01:14:06 UTC
Accession NumberCHEM009923
Identification
Common NameC.I. Pigment Blue 61
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-[(4-{bis[4-(phenylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)amino]benzene-1-sulfonateGenerator
2-[(4-{bis[4-(phenylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)amino]benzene-1-sulphonateGenerator
2-[(4-{bis[4-(phenylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)amino]benzene-1-sulphonic acidGenerator
Chemical FormulaC37H29N3O3S
Average Molecular Mass595.720 g/mol
Monoisotopic Mass595.193 g/mol
CAS Registry Number1324-76-1
IUPAC Name2-[(4-{bis[4-(phenylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)amino]benzene-1-sulfonic acid
Traditional Name2-[(4-{bis[4-(phenylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)amino]benzenesulfonic acid
SMILESOS(=O)(=O)C1=CC=CC=C1N=C1C=CC(C=C1)=C(C1=CC=C(NC2=CC=CC=C2)C=C1)C1=CC=C(NC2=CC=CC=C2)C=C1
InChI IdentifierInChI=1S/C37H29N3O3S/c41-44(42,43)36-14-8-7-13-35(36)40-34-25-19-29(20-26-34)37(27-15-21-32(22-16-27)38-30-9-3-1-4-10-30)28-17-23-33(24-18-28)39-31-11-5-2-6-12-31/h1-26,38-39H,(H,41,42,43)
InChI KeyDVPLSZDCYOJSOG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Benzenesulfonyl group
  • Aniline or substituted anilines
  • Azomethine
  • Secondary ketimine
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Ketimine
  • Secondary amine
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Organosulfur compound
  • Organonitrogen compound
  • Imine
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility4.0e-05 g/LALOGPS
logP5.4ALOGPS
logP8.82ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)-3ChemAxon
pKa (Strongest Basic)7.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area90.79 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity190.42 m³·mol⁻¹ChemAxon
Polarizability66.21 ųChemAxon
Number of Rings6ChemAxon
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, Positivesplash10-0002-0001090000-38cee8ce481acbcc3038Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fr2-0212190000-8bac97964221a878031dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w29-9416410000-028379562583c37789edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000090000-09c0ff5db14167be250eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-0000190000-63aa3292322b2e057be2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03km-4101960000-fc8c72c9f989fc3af47cSpectrum
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 ID13797171
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available