2,3-(1,1'-Dimethyl-4,4'-bipyridinium-3,3'-diyl)-N,N'-[5,10,15,20-tetrakis(3,5-di-tert-butylphenyl)-21H,23H-porphyrin-7,8-diyl]-11,22-dimethoxy-5alpha,13alpha,20alpha,28alpha-tetramethyl-7,26-dioxo-1,2,3,4,4a,5alpha,5a,6,7,9,12,12a,13alpha,13a,14,16,17,19,19a,20alpha,20a,21,24,26,27,27a,28alpha,28a-octacosahydro-5,28:13,20-dicyclo-1beta,4beta:6beta,27beta:9beta,24beta:12beta,21beta:14beta,19beta-pentamethanododecacene-16,17-diimine

化合物标识与属性

PubChem CID

100972596

SMILES

C[C@]12C3[C@@H]4C[C@H](C3[C@]1(C5C2[C@H]6C[C@@H]5C7=C6C(=O)C8=C(C7=O)C=C9[C@@H]1C[C@H](C9=C8)C2=C1C=C1C(=C2)C(=C2[C@H]3C[C@@H](C2=C1OC)C1C3[C@]2([C@@]1(C1C2[C@H]2C[C@@H]1C1=CC3=C(C=C21)N=C1C2=C(C5=NC(=C(C6=[NH+]C(=C(C7=[NH+]C(=C(C(=N2)C1=N3)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C=C7)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C=C6)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C=C5)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C)C)OC)C)C1C4C2=CN(C=CC2=C2C1=CN(C=C2)C)C

Canonical SMILES

COc1c2c(c(OC)c3cc4c(cc13)[C@@H]1C[C@H]4c3cc4c(cc31)C(=O)C1=C(C4=O)[C@H]3C[C@@H]1C1C3[C@]3(C)C4C([C@@H]5C[C@H]4C4C6=CN(C)C=CC6=C6C=CN(C)C=C6C45)[C@]13C)[C@@H]1C[C@H]2C2C1[C@@]1(C)C3C([C@H]4C[C@@H]3c3cc5nc6c(nc5cc34)C3=C(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)C4=NC(=C(c5cc(C(C)(C)C)cc(C(C)(C)C)c5)C5=[NH+]C(=C(c7cc(C(C)(C)C)cc(C(C)(C)C)c7)C7=[NH+]C(=C(c8cc(C(C)(C)C)cc(C(C)(C)C)c8)C6=N3)C=C7)C=C5)C=C4)[C@@]21C