triphenyl 1-chloranyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8,11-trisulfonate

Systemtic Name: triphenyl 1-chloranyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8,11-trisulfonate Openeye Name: triphenyl 1-chloro-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8,11-trisulfonate CAS Name: 1-chloro-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8,11-trisulfonic acid triphenyl ester IUPAC Name: triphenyl 1-chloro-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8,11-trisulfonate Traditional Name: 1-chloro-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8,11-trisulfonic acid triphenyl ester Formula: C31H23ClN4O9S3 MolecularWeight: 727.18372

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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)S(=O)(=O)OC5=CC=CC=C5)S(=O)(=O)OC6=CC=CC=C6

Isomeric SMILES

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5)S(=O)(=O)OC6=CC=CC=C6

InChI

InChI=1S/C31H23ClN4O9S3/c1-36-29-21(18-27(35-28-30(32)33-20-34-31(28)36)48(41,42)45-24-15-9-4-10-16-24)17-25(46(37,38)43-22-11-5-2-6-12-22)19-26(29)47(39,40)44-23-13-7-3-8-14-23/h2-17,19-20H,18H2,1H3