zinc 5,15-bis(3,5-ditert-butylphenyl)-10-ethynyl-porphyrin-22,23-diide

Systemtic Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10-ethynyl-porphyrin-22,23-diide Openeye Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10-ethynyl-porphyrin-22,23-diide CAS Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10-ethynylporphyrin-22,23-diide IUPAC Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10-ethynylporphyrin-22,23-diide Traditional Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10-ethynyl-porphine-22,23-diide Formula: C50H52N4Zn MolecularWeight: 774.38368

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C=C6C=CC2=N6)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C#C)[N-]3)C(C)(C)C.[Zn+2]

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C=C6C=CC2=N6)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C#C)[N-]3)C(C)(C)C.[Zn+2]

InChI

InChI=1S/C50H52N4.Zn/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;/h1,15-29H,2-13H3;/q-2;+2