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

Systemtic Name: 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)-2-nitro-21,22-dihydroporphyrin Openeye Name: 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)-2-nitro-21,22-dihydroporphyrin CAS Name: 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)-2-nitro-21,22-dihydroporphyrin IUPAC Name: 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)-2-nitro-21,22-dihydroporphyrin Traditional Name: 10-(4-bromophenyl)-5,15,20-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=NC(=C(C5=NC(=C(C6=C(C=C2N6)[N+](=O)[O-])C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C=C5)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)C=C4)C9=CC=C(C=C9)Br)N3)C(C)(C)C

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=C(C=C2N6)[N+](=O)[O-])C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C=C5)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)C=C4)C9=CC=C(C=C9)Br)N3)C(C)(C)C

InChI

InChI=1S/C68H76BrN5O2/c1-63(2,3)43-29-40(30-44(35-43)64(4,5)6)59-52-25-23-50(70-52)58(39-19-21-49(69)22-20-39)51-24-26-54(71-51)60(41-31-45(65(7,8)9)36-46(32-41)66(10,11)12)56-38-57(74(75)76)62(73-56)61(55-28-27-53(59)72-55)42-33-47(67(13,14)15)37-48(34-42)68(16,17)18/h19-38,71,73H,1-18H3