prop-2-ynyl (E)-4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)but-3-enoate

Systemtic Name: prop-2-ynyl (E)-4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)but-3-enoate Openeye Name: prop-2-ynyl (E)-4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)but-3-enoate CAS Name: (E)-4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)-3-butenoic acid prop-2-ynyl ester IUPAC Name: prop-2-ynyl (E)-4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)but-3-enoate Traditional Name: (E)-4-(10,15,20-triphenyl-23,24-dihydroporphin-5-yl)but-3-enoic acid propargyl ester Formula: C45H32N4O2 MolecularWeight: 660.76118

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Descriptors Computed from Structure

Canonical SMILES:

C#CCOC(=O)CC=CC1=C2C=CC(=N2)C(=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC1=N5)C6=CC=CC=C6)C7=CC=CC=C7)N3)C8=CC=CC=C8

Isomeric SMILES

C#CCOC(=O)C/C=C/C1=C2C=CC(=N2)C(=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC1=N5)C6=CC=CC=C6)C7=CC=CC=C7)N3)C8=CC=CC=C8

InChI

InChI=1S/C45H32N4O2/c1-2-29-51-42(50)20-12-19-33-34-21-23-36(46-34)43(30-13-6-3-7-14-30)38-25-27-40(48-38)45(32-17-10-5-11-18-32)41-28-26-39(49-41)44(31-15-8-4-9-16-31)37-24-22-35(33)47-37/h1,3-19,21-28,48-49H,20,29H2/b19-12+,34-33?,35-33?,43-36?,43-38?,44-37?,44-39?,45-40?,45-41?