20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitro-21,22-dihydroporphyrin

Systemtic Name: 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitro-21,22-dihydroporphyrin Openeye Name: 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitro-21,22-dihydroporphyrin CAS Name: 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitro-21,22-dihydroporphyrin IUPAC Name: 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitro-21,22-dihydroporphyrin Traditional Name: 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitro-21,22-dihydroporphine Formula: C68H76BrN5O2 MolecularWeight: 1075.26734

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=C(C4=CC(=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C8=CC=C(C=C8)Br)[N+](=O)[O-])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(=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C8=CC=C(C=C8)Br)[N+](=O)[O-])C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)N3)C(C)(C)C

InChI

InChI=1S/C68H76BrN5O2/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(75)76)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/h19-38,71,73H,1-18H3