2-[17,18,20-tris(2-carboxyphenyl)-21,22-dihydroporphyrin-2-yl]benzoic acid

Systemtic Name: 2-[17,18,20-tris(2-carboxyphenyl)-21,22-dihydroporphyrin-2-yl]benzoic acid Openeye Name: 2-[17,18,20-tris(2-carboxyphenyl)-21,22-dihydroporphyrin-2-yl]benzoic acid CAS Name: 2-[17,18,20-tris(2-carboxyphenyl)-21,22-dihydroporphyrin-2-yl]benzoic acid IUPAC Name: 2-[17,18,20-tris(2-carboxyphenyl)-21,22-dihydroporphyrin-2-yl]benzoic acid Traditional Name: 2-[17,18,20-tris(2-carboxyphenyl)-21,22-dihydroporphin-2-yl]benzoic acid Formula: C48H30N4O8 MolecularWeight: 790.7738

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C2=C3C(=C4C(=C(C(=N4)C=C5C=CC(=N5)C=C6C=CC(=CC(=C2)N3)N6)C7=CC=CC=C7C(=O)O)C8=CC=CC=C8C(=O)O)C9=CC=CC=C9C(=O)O)C(=O)O

Isomeric SMILES

C1=CC=C(C(=C1)C2=C3C(=C4C(=C(C(=N4)C=C5C=CC(=N5)C=C6C=CC(=CC(=C2)N3)N6)C7=CC=CC=C7C(=O)O)C8=CC=CC=C8C(=O)O)C9=CC=CC=C9C(=O)O)C(=O)O

InChI

InChI=1S/C48H30N4O8/c53-45(54)34-13-5-1-9-30(34)38-23-29-22-27-18-17-25(49-27)21-26-19-20-28(50-26)24-39-40(31-10-2-6-14-35(31)46(55)56)41(32-11-3-7-15-36(32)47(57)58)44(52-39)42(43(38)51-29)33-12-4-8-16-37(33)48(59)60/h1-24,49,51H,(H,53,54)(H,55,56)(H,57,58)(H,59,60)