tetrasodium 2-[10,15,20-tris(2-sulfonatophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonate

Systemtic Name: tetrasodium 2-[10,15,20-tris(2-sulfonatophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonate Openeye Name: tetrasodium 2-[10,15,20-tris(2-sulfonatophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonate CAS Name: tetrasodium 2-[10,15,20-tris(2-sulfonatophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonate IUPAC Name: tetrasodium 2-[10,15,20-tris(2-sulfonatophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonate Traditional Name: tetrasodium 2-[10,15,20-tris(2-sulfonatophenyl)-21,24-dihydroporphin-5-yl]besylate Formula: C44H26N4Na4O12S4 MolecularWeight: 1022.91592

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=CC=C7S(=O)(=O)[O-])C8=CC=CC=C8S(=O)(=O)[O-])C9=CC=CC=C9S(=O)(=O)[O-])N3)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC=C(C(=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=CC=C7S(=O)(=O)[O-])C8=CC=CC=C8S(=O)(=O)[O-])C9=CC=CC=C9S(=O)(=O)[O-])N3)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C44H30N4O12S4.4Na/c49-61(50,51)37-13-5-1-9-25(37)41-29-17-19-31(45-29)42(26-10-2-6-14-38(26)62(52,53)54)33-21-23-35(47-33)44(28-12-4-8-16-40(28)64(58,59)60)36-24-22-34(48-36)43(32-20-18-30(41)46-32)27-11-3-7-15-39(27)63(55,56)57;;;;/h1-24,45-46H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;/q;4*+1/p-4