5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-2,13-diamine

Systemtic Name: 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-2,13-diamine Openeye Name: 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-2,13-diamine CAS Name: 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-2,13-diamine IUPAC Name: 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-2,13-diamine Traditional Name: [13-amino-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21,23-dihydroporphin-2-yl]amine Formula: C76H96N6 MolecularWeight: 1093.61564

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=N3)C(=C4C=C(C(=C(C5=NC(=C(C6=C(C=C2N6)N)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)N4)N)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)C(C)(C)C

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=N3)C(=C4C=C(C(=C(C5=NC(=C(C6=C(C=C2N6)N)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)N4)N)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C76H96N6/c1-69(2,3)47-29-43(30-48(37-47)70(4,5)6)63-57-25-26-58(79-57)64(44-31-49(71(7,8)9)38-50(32-44)72(10,11)12)62-42-56(78)68(82-62)66(46-35-53(75(19,20)21)40-54(36-46)76(22,23)24)60-28-27-59(80-60)65(67-55(77)41-61(63)81-67)45-33-51(73(13,14)15)39-52(34-45)74(16,17)18/h25-42,81-82H,77-78H2,1-24H3