tris[1,2-bis(1,3-benzothiazol-2-yl)ethyl] phosphate

Systemtic Name: tris[1,2-bis(1,3-benzothiazol-2-yl)ethyl] phosphate Openeye Name: tris[1,2-bis(1,3-benzothiazol-2-yl)ethyl] phosphate CAS Name: phosphoric acid tris[1,2-bis(1,3-benzothiazol-2-yl)ethyl] ester IUPAC Name: tris[1,2-bis(1,3-benzothiazol-2-yl)ethyl] phosphate Traditional Name: phosphoric acid tris[1,2-bis(1,3-benzothiazol-2-yl)ethyl] ester Formula: C48H33N6O4PS6 MolecularWeight: 981.177181

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)CC(C3=NC4=CC=CC=C4S3)OP(=O)(OC(CC5=NC6=CC=CC=C6S5)C7=NC8=CC=CC=C8S7)OC(CC9=NC1=CC=CC=C1S9)C1=NC2=CC=CC=C2S1

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)CC(C3=NC4=CC=CC=C4S3)OP(=O)(OC(CC5=NC6=CC=CC=C6S5)C7=NC8=CC=CC=C8S7)OC(CC9=NC1=CC=CC=C1S9)C1=NC2=CC=CC=C2S1

InChI

InChI=1S/C48H33N6O4PS6/c55-59(56-34(46-52-31-16-4-10-22-40(31)63-46)25-43-49-28-13-1-7-19-37(28)60-43,57-35(47-53-32-17-5-11-23-41(32)64-47)26-44-50-29-14-2-8-20-38(29)61-44)58-36(48-54-33-18-6-12-24-42(33)65-48)27-45-51-30-15-3-9-21-39(30)62-45/h1-24,34-36H,25-27H2