C.I. Pigment Red 169 (CHEM009670)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:09:08 UTC
Update Date2016-11-09 01:14:03 UTC
Accession NumberCHEM009670
Identification
Common NameC.I. Pigment Red 169
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC66H70CuFeN10O6
Average Molecular Mass1218.741 g/mol
Monoisotopic Mass1217.413 g/mol
CAS Registry Number12237-63-7
IUPAC Namecopper(2+) ion λ²-iron(2+) ion bis(3,6-bis(diethylamino)-9-[2-(ethoxycarbonyl)phenyl]-10λ⁴-xanthen-10-ylium) hexakis(iminomethanide)
Traditional Namecopper(2+) ion λ²-iron(2+) ion bis(3,6-bis(diethylamino)-9-[2-(ethoxycarbonyl)phenyl]-10λ⁴-xanthen-10-ylium) hexakis(cyanide)
SMILES[Fe++].[Cu++].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.CCOC(=O)C1=CC=CC=C1C1=C2C=CC(=CC2=[O+]C2=C1C=CC(=C2)N(CC)CC)N(CC)CC.CCOC(=O)C1=CC=CC=C1C1=C2C=CC(=CC2=[O+]C2=C1C=CC(=C2)N(CC)CC)N(CC)CC
InChI IdentifierInChI=1S/2C30H35N2O3.6CN.Cu.Fe/c2*1-6-31(7-2)21-15-17-25-27(19-21)35-28-20-22(32(8-3)9-4)16-18-26(28)29(25)23-13-11-12-14-24(23)30(33)34-10-5;6*1-2;;/h2*11-20H,6-10H2,1-5H3;;;;;;;;/q2*+1;6*-1;2*+2
InChI KeyYTQPEJDAMFFAES-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentXanthenes
Alternative Parents
Substituents
  • Xanthene
  • Benzoate ester
  • Benzoic acid or derivatives
  • Dialkylarylamine
  • Tertiary aliphatic/aromatic amine
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Secondary ketimine
  • Tertiary amine
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Oxacycle
  • Transition metal cyanide salt
  • Organic transition metal salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic copper salt
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
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 Solubility0.0098 g/LALOGPS
logP6.26ALOGPS
logP7.67ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)2.05ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.92 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity146.38 m³·mol⁻¹ChemAxon
Polarizability55.77 ųChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
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 ID92043222
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available