5,10,20-tris(3,5-ditert-butylphenyl)-15-ethynyl-21,22-dihydroporphyrin

Systemtic Name: 5,10,20-tris(3,5-ditert-butylphenyl)-15-ethynyl-21,22-dihydroporphyrin Openeye Name: 5,10,20-tris(3,5-ditert-butylphenyl)-15-ethynyl-21,22-dihydroporphyrin CAS Name: 5,10,20-tris(3,5-ditert-butylphenyl)-15-ethynyl-21,22-dihydroporphyrin IUPAC Name: 5,10,20-tris(3,5-ditert-butylphenyl)-15-ethynyl-21,22-dihydroporphyrin Traditional Name: 5,10,20-tris(3,5-ditert-butylphenyl)-15-ethynyl-21,22-dihydroporphine Formula: C64H74N4 MolecularWeight: 899.29916

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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)C#C)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)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(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C#C)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)N3)C(C)(C)C

InChI

InChI=1S/C64H74N4/c1-20-47-48-21-23-50(65-48)56(38-29-41(59(2,3)4)35-42(30-38)60(5,6)7)52-25-27-54(67-52)58(40-33-45(63(14,15)16)37-46(34-40)64(17,18)19)55-28-26-53(68-55)57(51-24-22-49(47)66-51)39-31-43(61(8,9)10)36-44(32-39)62(11,12)13/h1,21-37,67-68H,2-19H3