Copper, [2,9,16,23-tetrachloro-29H,31H-phthalocyaninato(2-)-.kappa.N29,.kappa.N30,.kappa.N31,.kappa.N32]-, (SP-4-1)- (CHEM010449)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:22:36 UTC
Update Date2016-11-09 01:14:11 UTC
Accession NumberCHEM010449
Identification
Common NameCopper, [2,9,16,23-tetrachloro-29H,31H-phthalocyaninato(2-)-.kappa.N29,.kappa.N30,.kappa.N31,.kappa.N32]-, (SP-4-1)-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC32H12Cl4CuN8
Average Molecular Mass713.850 g/mol
Monoisotopic Mass710.924 g/mol
CAS Registry Number16040-69-0
IUPAC Namecopper(2+) ion 7,16,25,34-tetrachloro-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1(36),3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-2,37-diide
Traditional Namecopper(2+) ion 7,16,25,34-tetrachloro-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1(36),3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-2,37-diide
SMILES[Cu++].ClC1=CC2=C3[N-]C(\N=C4/N=C(/N=C5\N=C(\N=C6/N=C([N-]3)C3=C6C=C(Cl)C=C3)C3=C5C=C(Cl)C=C3)C3=C4C=C(Cl)C=C3)=C2C=C1
InChI IdentifierInChI=1S/C32H12Cl4N8.Cu/c33-13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34)2-6-18(22)27(38-30)43-32-24-12-16(36)4-8-20(24)28(40-32)44-31-23-11-15(35)3-7-19(23)26(39-31)42-29;/h1-12H;/q-2;+2
InChI KeyBYBLFAOJNIFPEB-UHFFFAOYSA-N
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
  • Isoindole or derivatives
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Organic transition metal salt
  • Organic metal halide
  • Azacycle
  • Organic salt
  • Organic nitrogen compound
  • Organic zwitterion
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic copper salt
  • 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 Solubility0.0066 g/LALOGPS
logP6.3ALOGPS
logP9.13ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)9.47ChemAxon
pKa (Strongest Basic)2.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area103.12 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity176.61 m³·mol⁻¹ChemAxon
Polarizability67.46 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-0000000900-bc518ee28e6689a5d89aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2000003900-3d03e484d1e69647dc9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-0000019100-d83e9a82ff805d8aad45Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000001900-6db04507e496251e2eafSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000003900-7ceedc03e66278b22a62Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dr-0000098000-8a706bd0caa99b59e807Spectrum
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 ID61825
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available