4-[10,15,20-tris(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzoic acid

Systemtic Name: 4-[10,15,20-tris(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzoic acid Openeye Name: 4-[10,15,20-tris(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzoic acid CAS Name: 4-[10,15,20-tris(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzoic acid IUPAC Name: 4-[10,15,20-tris(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzoic acid Traditional Name: 4-[10,15,20-tris(4-sulfophenyl)-21,22-dihydroporphin-5-yl]benzoic acid Formula: C45H30N4O11S3 MolecularWeight: 898.9349

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2N6)C7=CC=C(C=C7)S(=O)(=O)O)C=C5)C8=CC=C(C=C8)S(=O)(=O)O)C=C4)C9=CC=C(C=C9)S(=O)(=O)O)N3)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2N6)C7=CC=C(C=C7)S(=O)(=O)O)C=C5)C8=CC=C(C=C8)S(=O)(=O)O)C=C4)C9=CC=C(C=C9)S(=O)(=O)O)N3)C(=O)O

InChI

InChI=1S/C45H30N4O11S3/c50-45(51)29-3-1-25(2-4-29)41-33-17-19-35(46-33)42(26-5-11-30(12-6-26)61(52,53)54)37-21-23-39(48-37)44(28-9-15-32(16-10-28)63(58,59)60)40-24-22-38(49-40)43(36-20-18-34(41)47-36)27-7-13-31(14-8-27)62(55,56)57/h1-24,46-47H,(H,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)