methyl 2-[10,15,20-tris(3,5-ditert-butylphenyl)-23,24-dihydroporphyrin-5-yl]benzoate

Systemtic Name: methyl 2-[10,15,20-tris(3,5-ditert-butylphenyl)-23,24-dihydroporphyrin-5-yl]benzoate Openeye Name: methyl 2-[10,15,20-tris(3,5-ditert-butylphenyl)-23,24-dihydroporphyrin-5-yl]benzoate CAS Name: 2-[10,15,20-tris(3,5-ditert-butylphenyl)-23,24-dihydroporphyrin-5-yl]benzoic acid methyl ester IUPAC Name: methyl 2-[10,15,20-tris(3,5-ditert-butylphenyl)-23,24-dihydroporphyrin-5-yl]benzoate Traditional Name: 2-[10,15,20-tris(3,5-ditert-butylphenyl)-23,24-dihydroporphin-5-yl]benzoic acid methyl ester Formula: C70H80N4O2 MolecularWeight: 1009.4098

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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=C7C(=O)OC)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)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=C7C(=O)OC)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)N3)C(C)(C)C

InChI

InChI=1S/C70H80N4O2/c1-65(2,3)44-32-41(33-45(38-44)66(4,5)6)60-52-24-26-54(71-52)61(42-34-46(67(7,8)9)39-47(35-42)68(10,11)12)56-28-30-58(73-56)63(50-22-20-21-23-51(50)64(75)76-19)59-31-29-57(74-59)62(55-27-25-53(60)72-55)43-36-48(69(13,14)15)40-49(37-43)70(16,17)18/h20-40,71-72H,1-19H3