5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-21,22-dihydroporphyrin-2-carboxylic acid

Systemtic Name: 5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-21,22-dihydroporphyrin-2-carboxylic acid Openeye Name: 5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-21,22-dihydroporphyrin-2-carboxylic acid CAS Name: 5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-21,22-dihydroporphyrin-2-carboxylic acid IUPAC Name: 5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-21,22-dihydroporphyrin-2-carboxylic acid Traditional Name: 5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-21,22-dihydroporphine-2-carboxylic acid Formula: C69H78N4O2 MolecularWeight: 995.38322

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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=CC=C8)C(=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=CC=C8)C(=O)O)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)N3)C(C)(C)C

InChI

InChI=1S/C69H78N4O2/c1-64(2,3)44-30-41(31-45(36-44)65(4,5)6)58-51-24-25-52(70-51)59(42-32-46(66(7,8)9)37-47(33-42)67(10,11)12)54-28-29-56(72-54)61(40-22-20-19-21-23-40)62-50(63(74)75)39-57(73-62)60(55-27-26-53(58)71-55)43-34-48(68(13,14)15)38-49(35-43)69(16,17)18/h19-39,71,73H,1-18H3,(H,74,75)