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

Systemtic Name: 5,10,20-tris(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin Openeye Name: 5,10,20-tris(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin CAS Name: 5,10,20-tris(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin IUPAC Name: 5,10,20-tris(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin Traditional Name: 5,10,20-tris(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-2-nitro-21,22-dihydroporphine Formula: C68H76IN5O2 MolecularWeight: 1122.26781

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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=C(C=C7)I)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)[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=C(C=C7)I)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)[N+](=O)[O-])C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)N3)C(C)(C)C

InChI

InChI=1S/C68H76IN5O2/c1-63(2,3)43-29-40(30-44(35-43)64(4,5)6)59-52-24-23-50(70-52)58(39-19-21-49(69)22-20-39)51-27-28-55(72-51)61(42-33-47(67(13,14)15)37-48(34-42)68(16,17)18)62-57(74(75)76)38-56(73-62)60(54-26-25-53(59)71-54)41-31-45(65(7,8)9)36-46(32-41)66(10,11)12/h19-38,71,73H,1-18H3