12790 <common-name>Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis[4-(phenylazo)phenyl]-</common-name> <description nil="true"/> <cas>3049-71-6</cas> <pubchem-id>62476</pubchem-id> <chemical-formula>C48H26N6O4</chemical-formula> <weight>750.8</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-19T03:43:06Z</created-at> <updated-at type="dateTime">2026-04-17T16:44:12Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>O=C1N(C2=CC=C(C=C2)N=NC2=CC=CC=C2)C(=O)C2=C3C1=CC=C1C4=CC=C5C(=O)N(C6=CC=C(C=C6)N=NC6=CC=CC=C6)C(=O)C6=C5C4=C(C=C6)C(C=C2)=C31</moldb-smiles> <moldb-formula>C48H26N6O4</moldb-formula> <moldb-inchi>InChI=1S/C48H26N6O4/c55-45-37-23-19-33-35-21-25-39-44-40(48(58)54(47(39)57)32-17-13-30(14-18-32)52-50-28-9-5-2-6-10-28)26-22-36(42(35)44)34-20-24-38(43(37)41(33)34)46(56)53(45)31-15-11-29(12-16-31)51-49-27-7-3-1-4-8-27/h1-26H</moldb-inchi> <moldb-inchikey>PXUJYZVHENREBB-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">750.774</moldb-average-mass> <moldb-mono-mass type="decimal">750.201553341</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>56256</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM011685</chemdb-id> <dsstox-id>DTXSID1051983</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00007972</stoff-ident-id> <susdat-id>NS00005075</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>124.19999999999999</moldb-polar-surface-area> <moldb-refractivity>227.67300000000017</moldb-refractivity> <moldb-polarizability>85.41069490321992</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>8</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>0.5148568461397931</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>11</moldb-number-of-rings> <moldb-alogps-logp>7.79</moldb-alogps-logp> <moldb-alogps-logs>-6.61</moldb-alogps-logs> <moldb-alogps-solubility>1.84e-04 g/l</moldb-alogps-solubility> </compound>