13583 <common-name>Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(3,5-dimethylphenyl)-</common-name> <description nil="true"/> <cas>4948-15-6</cas> <pubchem-id>62555</pubchem-id> <chemical-formula>C40H26N2O4</chemical-formula> <weight>598.6</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">2016-05-19T03:56:29Z</created-at> <updated-at type="dateTime">2026-04-17T17:19:36Z</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>CC1=CC(=CC(C)=C1)N1C(=O)C2=CC=C3C4=CC=C5C(=O)N(C6=CC(C)=CC(C)=C6)C(=O)C6=C5C4=C(C=C6)C4=C3C2=C(C=C4)C1=O</moldb-smiles> <moldb-formula>C40H26N2O4</moldb-formula> <moldb-inchi>InChI=1S/C40H26N2O4/c1-19-13-20(2)16-23(15-19)41-37(43)29-9-5-25-27-7-11-31-36-32(40(46)42(39(31)45)24-17-21(3)14-22(4)18-24)12-8-28(34(27)36)26-6-10-30(38(41)44)35(29)33(25)26/h5-18H,1-4H3</moldb-inchi> <moldb-inchikey>FDXVHZCFTCIKDD-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">598.6454</moldb-average-mass> <moldb-mono-mass type="decimal">598.18925733</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>56322</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>CHEM012478</chemdb-id> <dsstox-id>DTXSID4052130</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00005081</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>74.76</moldb-polar-surface-area> <moldb-refractivity>179.19980000000004</moldb-refractivity> <moldb-polarizability>69.06667546668032</moldb-polarizability> <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-1.4572292299982017</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>9</moldb-number-of-rings> <moldb-alogps-logp>5.95</moldb-alogps-logp> <moldb-alogps-logs>-7.03</moldb-alogps-logs> <moldb-alogps-solubility>5.55e-05 g/l</moldb-alogps-solubility> </compound>