zinc 5,10,15-tris(3,5-ditert-butylphenyl)-20-hex-1-ynyl-porphyrin-21,24-diide

Systemtic Name: zinc 5,10,15-tris(3,5-ditert-butylphenyl)-20-hex-1-ynyl-porphyrin-21,24-diide Openeye Name: zinc 5,10,15-tris(3,5-ditert-butylphenyl)-20-hex-1-ynyl-porphyrin-21,24-diide CAS Name: zinc 5,10,15-tris(3,5-ditert-butylphenyl)-20-hex-1-ynylporphyrin-21,24-diide IUPAC Name: zinc 5,10,15-tris(3,5-ditert-butylphenyl)-20-hex-1-ynylporphyrin-21,24-diide Traditional Name: zinc 5,10,15-tris(3,5-ditert-butylphenyl)-20-hex-1-ynyl-porphine-21,24-diide Formula: C68H80N4Zn MolecularWeight: 1018.7986

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC#CC1=C2C=CC(=C(C3=NC(=C(C4=NC(=C(C5=CC=C1[N-]5)C6=CC(=CC(=C6)C(C)(C)C)C(C)(C)C)C=C4)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C=C3)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)[N-]2.[Zn+2]

Isomeric SMILES

CCCCC#CC1=C2C=CC(=C(C3=NC(=C(C4=NC(=C(C5=CC=C1[N-]5)C6=CC(=CC(=C6)C(C)(C)C)C(C)(C)C)C=C4)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C=C3)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)[N-]2.[Zn+2]

InChI

InChI=1S/C68H80N4.Zn/c1-20-21-22-23-24-51-52-25-27-54(69-52)60(42-33-45(63(2,3)4)39-46(34-42)64(5,6)7)56-29-31-58(71-56)62(44-37-49(67(14,15)16)41-50(38-44)68(17,18)19)59-32-30-57(72-59)61(55-28-26-53(51)70-55)43-35-47(65(8,9)10)40-48(36-43)66(11,12)13;/h25-41H,20-22H2,1-19H3;/q-2;+2