| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-06-03 12:31:25 UTC |
|---|
| Update Date | 2016-11-09 01:23:12 UTC |
|---|
| Accession Number | CHEM044732 |
|---|
| Identification |
|---|
| Common Name | [29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32] |
|---|
| Class | Small Molecule |
|---|
| Description | Not Available |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C32H16N8 |
|---|
| Average Molecular Mass | 512.536 g/mol |
|---|
| Monoisotopic Mass | 512.150 g/mol |
|---|
| CAS Registry Number | 14320-04-8 |
|---|
| IUPAC Name | 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-1,3(40),4,6,8,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaene |
|---|
| Traditional Name | 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-1,3(40),4,6,8,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaene |
|---|
| SMILES | C1=CC=C2C(=C1)C1=NC2=NC2=NC(=NC3=NC(=NC4=NC(=N1)C1=CC=CC=C41)C1=CC=CC=C31)C1=CC=CC=C21 |
|---|
| InChI Identifier | InChI=1S/C32H16N8/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/b37-25-,37-27-,38-26-,38-28-,39-29-,39-31+,40-30-,40-32+ |
|---|
| InChI Key | LOWPZDCTVDWTBN-SLFSKHIISA-N |
|---|
| Chemical Taxonomy |
|---|
| Classification | Not classified |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000090000-604d6f1f2a90e8ba8021 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0000090000-1cea64a80a49da601c38 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-2000590000-f269d6476200cb1dba01 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000090000-78b2b26a4da8a72c3ed5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0000090000-78b2b26a4da8a72c3ed5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-0000290000-5f15f99075e86c83d50d | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | Not Available |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
