20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-22,23-dihydro-21H-porphyrin-2-one

Systemtic Name: 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-22,23-dihydro-21H-porphyrin-2-one Openeye Name: 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-22,23-dihydro-21H-porphyrin-2-one CAS Name: 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-22,23-dihydro-21H-porphyrin-2-one IUPAC Name: 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-22,23-dihydro-21H-porphyrin-2-one Traditional Name: 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-22,23-dihydro-21H-porphin-2-one Formula: C68H77BrN4O MolecularWeight: 1046.26918

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=C(C4=CC(=O)C(=C(C5=NC(=C(C6=CC=C2N6)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C=C5)C8=CC=C(C=C8)Br)N4)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)N3)C(C)(C)C

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=C(C4=CC(=O)C(=C(C5=NC(=C(C6=CC=C2N6)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C=C5)C8=CC=C(C=C8)Br)N4)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)N3)C(C)(C)C

InChI

InChI=1S/C68H77BrN4O/c1-63(2,3)43-29-40(30-44(35-43)64(4,5)6)58-50-23-24-51(70-50)59(41-31-45(65(7,8)9)36-46(32-41)66(10,11)12)53-27-28-55(72-53)61(39-19-21-49(69)22-20-39)62-57(74)38-56(73-62)60(54-26-25-52(58)71-54)42-33-47(67(13,14)15)37-48(34-42)68(16,17)18/h19-38,70-71,73H,1-18H3