(E)-3-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)prop-2-enoic acid

Systemtic Name: (E)-3-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)prop-2-enoic acid Openeye Name: (E)-3-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)prop-2-enoic acid CAS Name: (E)-3-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)-2-propenoic acid IUPAC Name: (E)-3-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)prop-2-enoic acid Traditional Name: (E)-3-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphin-5-yl)acrylic acid Formula: C39H48N4O2 MolecularWeight: 604.82402

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=CC3=NC(=C(C4=NC(=CC5=C(C(=C(N5)C=C1N2)CC)CC)C(=C4CC)CC)C=CC(=O)O)C(=C3CC)CC)CC

Isomeric SMILES

CCC1=C(C2=CC3=NC(=C(C4=NC(=CC5=C(C(=C(N5)C=C1N2)CC)CC)C(=C4CC)CC)/C=C/C(=O)O)C(=C3CC)CC)CC

InChI

InChI=1S/C39H48N4O2/c1-9-22-24(11-3)33-20-35-26(13-5)28(15-7)38(42-35)30(17-18-37(44)45)39-29(16-8)27(14-6)36(43-39)21-34-25(12-4)23(10-2)32(41-34)19-31(22)40-33/h17-21,40-41H,9-16H2,1-8H3,(H,44,45)/b18-17+,31-19?,32-19?,33-20?,34-21?,35-20?,36-21?,38-30?,39-30?