diphenyl 1-chloranyl-8-iodanyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,11-disulfonate

Systemtic Name: diphenyl 1-chloranyl-8-iodanyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,11-disulfonate Openeye Name: diphenyl 1-chloro-8-iodo-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,11-disulfonate CAS Name: 1-chloro-8-iodo-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,11-disulfonic acid diphenyl ester IUPAC Name: diphenyl 1-chloro-8-iodo-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,11-disulfonate Traditional Name: 1-chloro-8-iodo-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,11-disulfonic acid diphenyl ester Formula: C25H18ClIN4O6S2 MolecularWeight: 696.92109

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)I)S(=O)(=O)OC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)I)S(=O)(=O)OC5=CC=CC=C5

InChI

InChI=1S/C25H18ClIN4O6S2/c1-31-23-16(12-17(27)14-20(23)38(32,33)36-18-8-4-2-5-9-18)13-21(30-22-24(26)28-15-29-25(22)31)39(34,35)37-19-10-6-3-7-11-19/h2-12,14-15H,13H2,1H3