Copper, [C-chloro-29H,31H-phthalocyaninato(2-)-.kappa.N29,.kappa.N30,.kappa.N31,.kappa.N32]- (CHEM009672)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:09:10 UTC
Update Date2016-11-09 01:14:03 UTC
Accession NumberCHEM009672
Identification
Common NameCopper, [C-chloro-29H,31H-phthalocyaninato(2-)-.kappa.N29,.kappa.N30,.kappa.N31,.kappa.N32]-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC32H17ClCuN8
Average Molecular Mass612.540 g/mol
Monoisotopic Mass611.056 g/mol
CAS Registry Number12239-87-1
IUPAC Namecopper(2+) ion 2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1³,¹⁰.1¹²,¹⁹.1²¹,²⁸.0⁴,⁹.0¹³,¹⁸.0²²,²⁷.0³¹,³⁶]tetraconta-1(37),3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-2-ide chloride
Traditional Namecopper(2+) ion 2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1³,¹⁰.1¹²,¹⁹.1²¹,²⁸.0⁴,⁹.0¹³,¹⁸.0²²,²⁷.0³¹,³⁶]tetraconta-1(37),3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-2-ide chloride
SMILES[Cl-].[Cu++].N1C2=C3C=CC=CC3=C1\N=C1/N=C(/N=C3\N=C([N-]C4=N\C(=N/2)C2=CC=CC=C42)C2=CC=CC=C32)C2=CC=CC=C12
InChI IdentifierInChI=1S/C32H17N8.ClH.Cu/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;/h1-16H,(H-,33,34,35,36,37,38,39,40);1H;/q-1;;+2/p-1
InChI KeyUJBLOYBUFAHAKQ-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as phthalocyanines. These are cyclic tetrapyrroles that contain a phthalocyanine skeleton, which consists of four isoindole-type units, with the connecting carbon atoms in the macrocycle replaced by nitrogen.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassPhthalocyanines
Direct ParentPhthalocyanines
Alternative Parents
Substituents
  • Phthalocyanine skeleton
  • Isoindole or derivatives
  • Isoindole
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Organic metal halide
  • Azacycle
  • Organic metal salt
  • Organic transition metal salt
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic copper salt
  • Organic salt
  • Organic zwitterion
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.007 g/LALOGPS
logP5.25ALOGPS
logP6.49ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)5.52ChemAxon
pKa (Strongest Basic)2.52ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area106.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity156.34 m³·mol⁻¹ChemAxon
Polarizability57.51 ųChemAxon
Number of Rings9ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000009000-8c750475c27956e04938Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000009000-74c88278dbd91868d9bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000125000-b8ccbf9f1f3c3fb709ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000009000-3f1736e2f53a11f3258bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000019000-5328d31973c9ee9130f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03e9-0000096000-e95165381ea0d577b52bSpectrum
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 ID56846440
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available