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

Systemtic Name: 10,20-bis(3,5-ditert-butylphenyl)-15-ethynyl-21,22-dihydroporphyrin Openeye Name: 10,20-bis(3,5-ditert-butylphenyl)-15-ethynyl-21,22-dihydroporphyrin CAS Name: 10,20-bis(3,5-ditert-butylphenyl)-15-ethynyl-21,22-dihydroporphyrin IUPAC Name: 10,20-bis(3,5-ditert-butylphenyl)-15-ethynyl-21,22-dihydroporphyrin Traditional Name: 10,20-bis(3,5-ditert-butylphenyl)-15-ethynyl-21,22-dihydroporphine Formula: C50H54N4 MolecularWeight: 710.99056

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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#C)C7=CC(=CC(=C7)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#C)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)N3)C(C)(C)C

InChI

InChI=1S/C50H54N4/c1-14-38-39-19-21-43(53-39)45(30-23-32(47(2,3)4)27-33(24-30)48(5,6)7)41-17-15-36(51-41)29-37-16-18-42(52-37)46(44-22-20-40(38)54-44)31-25-34(49(8,9)10)28-35(26-31)50(11,12)13/h1,15-29,51-52H,2-13H3