10,15,20-tris(3,5-ditert-butylphenyl)-3,7-dipyridin-2-yl-21,22-dihydroporphyrin

Systemtic Name: 10,15,20-tris(3,5-ditert-butylphenyl)-3,7-dipyridin-2-yl-21,22-dihydroporphyrin Openeye Name: 10,15,20-tris(3,5-ditert-butylphenyl)-3,7-bis(2-pyridyl)-21,22-dihydroporphyrin CAS Name: 10,15,20-tris(3,5-ditert-butylphenyl)-3,7-bis(2-pyridinyl)-21,22-dihydroporphyrin IUPAC Name: 10,15,20-tris(3,5-ditert-butylphenyl)-3,7-dipyridin-2-yl-21,22-dihydroporphyrin Traditional Name: 10,15,20-tris(3,5-ditert-butylphenyl)-3,7-bis(2-pyridyl)-21,22-dihydroporphine Formula: C72H80N6 MolecularWeight: 1029.4458

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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(=CC5=C(C=C(N5)C(=C6C=CC2=N6)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C8=CC=CC=N8)N4)C9=CC=CC=N9)C1=CC(=CC(=C1)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(=CC5=C(C=C(N5)C(=C6C=CC2=N6)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C8=CC=CC=N8)N4)C9=CC=CC=N9)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C72H80N6/c1-67(2,3)46-31-43(32-47(37-46)68(4,5)6)64-56-25-27-58(75-56)65(44-33-48(69(7,8)9)38-49(34-44)70(10,11)12)62-40-52(54-23-19-21-29-73-54)60(77-62)42-61-53(55-24-20-22-30-74-55)41-63(78-61)66(59-28-26-57(64)76-59)45-35-50(71(13,14)15)39-51(36-45)72(16,17)18/h19-42,77-78H,1-18H3