10,20-bis(3,5-ditert-butylphenyl)-15-(2-phenylethynyl)-21,22-dihydroporphyrin

Systemtic Name: 10,20-bis(3,5-ditert-butylphenyl)-15-(2-phenylethynyl)-21,22-dihydroporphyrin Openeye Name: 10,20-bis(3,5-ditert-butylphenyl)-15-(2-phenylethynyl)-21,22-dihydroporphyrin CAS Name: 10,20-bis(3,5-ditert-butylphenyl)-15-(2-phenylethynyl)-21,22-dihydroporphyrin IUPAC Name: 10,20-bis(3,5-ditert-butylphenyl)-15-(2-phenylethynyl)-21,22-dihydroporphyrin Traditional Name: 10,20-bis(3,5-ditert-butylphenyl)-15-(2-phenylethynyl)-21,22-dihydroporphine Formula: C56H58N4 MolecularWeight: 787.08652

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=CC4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C#CC7=CC=CC=C7)C8=CC(=CC(=C8)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(=CC4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C#CC7=CC=CC=C7)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)N3)C(C)(C)C

InChI

InChI=1S/C56H58N4/c1-53(2,3)38-28-36(29-39(32-38)54(4,5)6)51-47-22-19-42(57-47)34-43-20-23-48(58-43)52(37-30-40(55(7,8)9)33-41(31-37)56(10,11)12)50-27-25-46(60-50)44(45-24-26-49(51)59-45)21-18-35-16-14-13-15-17-35/h13-17,19-20,22-34,57-58H,1-12H3