<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">343504</id>
  <title nil="true"/>
  <common-name>7-[[4-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid</common-name>
  <description>7-[[4-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid has the chemical formula C26H16ClF2N7O9S3. With an average molecular weight of 740.10 g/mol, 7-[[4-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid is a heavy molecule.</description>
  <cas nil="true"/>
  <pubchem-id>166181</pubchem-id>
  <chemical-formula>C26H16ClF2N7O9S3</chemical-formula>
  <weight>740.1</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">2026-08-31T04:57:13Z</created-at>
  <updated-at type="dateTime">2026-08-31T04:57:13Z</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>C1=CC(=CC=C1NC2=C(C(=NC(=N2)F)F)Cl)N=NC3=CC=C(C=C3)N=NC4=CC5=C(C=C(C=C5S(=O)(=O)O)S(=O)(=O)O)C(=C4)S(=O)(=O)O</moldb-smiles>
  <moldb-formula>C26H16ClF2N7O9S3</moldb-formula>
  <moldb-inchi>InChI=1S/C26H16ClF2N7O9S3/c27-23-24(28)31-26(29)32-25(23)30-13-1-3-14(4-2-13)33-34-15-5-7-16(8-6-15)35-36-17-9-19-20(21(10-17)47(40,41)42)11-18(46(37,38)39)12-22(19)48(43,44)45/h1-12H,(H,30,31,32)(H,37,38,39)(H,40,41,42)(H,43,44,45)</moldb-inchi>
  <moldb-inchikey>FXHIKKMLGWFQDM-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">738.9828227</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>4.6</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id nil="true"/>
  <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>CHEM339397</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac>7-[[4-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid</iupac>
  <moldb-polar-surface-area nil="true"/>
  <moldb-refractivity nil="true"/>
  <moldb-polarizability nil="true"/>
  <moldb-rotatable-bond-count nil="true"/>
  <moldb-acceptor-count nil="true"/>
  <moldb-donor-count nil="true"/>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge nil="true"/>
  <moldb-number-of-rings nil="true"/>
  <moldb-alogps-logp nil="true"/>
  <moldb-alogps-logs nil="true"/>
  <moldb-alogps-solubility nil="true"/>
  <kingdom>Organic compounds</kingdom>
  <superklass>Benzenoids</superklass>
  <klass>Naphthalenes</klass>
  <subklass>Naphthalene sulfonic acids and derivatives</subklass>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0293878</sync-id>
  <structure-inchikey>FXHIKKMLGWFQDM-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>1000000000000000000000000000100200000000000000000204000000005000000020000002000800000000000100000000000100000000000000000400000008000000020000020000010000010080004000000008000000000010000000810000000100080000000001000000000000008000010000000000000000000000000000000000080000000000000000000000000000000000000000000000000040000080000000000000000000000088000000000080800000000000100000000000000000000000090000040000000000200000001200000000000000003000041004000000000800000000000000000020000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAwAAAANAAAAIABBkBoAAAAAwMBBkBoAAAA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</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:42:52Z</structure-indexed-at>
</compound>
