zinc 5,10,15,20-tetrakis(3,5-dimethylphenyl)-2-[(E)-2-(2,5-dithiophen-2-ylthiophen-3-yl)ethenyl]porphyrin-21,23-diide

Systemtic Name: zinc 5,10,15,20-tetrakis(3,5-dimethylphenyl)-2-[(E)-2-(2,5-dithiophen-2-ylthiophen-3-yl)ethenyl]porphyrin-21,23-diide Openeye Name: zinc 2-[(E)-2-[2,5-bis(2-thienyl)-3-thienyl]vinyl]-5,10,15,20-tetrakis(3,5-dimethylphenyl)porphyrin-21,23-diide CAS Name: zinc 5,10,15,20-tetrakis(3,5-dimethylphenyl)-2-[(E)-2-(2,5-dithiophen-2-yl-3-thiophenyl)ethenyl]porphyrin-21,23-diide IUPAC Name: zinc 5,10,15,20-tetrakis(3,5-dimethylphenyl)-2-[(E)-2-(2,5-dithiophen-2-ylthiophen-3-yl)ethenyl]porphyrin-21,23-diide Traditional Name: zinc 2-[(E)-2-[2,5-bis(2-thienyl)-3-thienyl]vinyl]-5,10,15,20-tetrakis(3,5-dimethylphenyl)porphine-21,23-diide Formula: C66H52N4S3Zn MolecularWeight: 1062.74988

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)C2=C3C=CC(=C(C4=NC(=C(C5=C(C=C([N-]5)C(=C6C=CC2=N6)C7=CC(=CC(=C7)C)C)C=CC8=C(SC(=C8)C9=CC=CS9)C1=CC=CS1)C1=CC(=CC(=C1)C)C)C=C4)C1=CC(=CC(=C1)C)C)[N-]3)C.[Zn+2]

Isomeric SMILES

CC1=CC(=CC(=C1)C2=C3C=CC(=C(C4=NC(=C(C5=C(C=C([N-]5)C(=C6C=CC2=N6)C7=CC(=CC(=C7)C)C)/C=C/C8=C(SC(=C8)C9=CC=CS9)C1=CC=CS1)C1=CC(=CC(=C1)C)C)C=C4)C1=CC(=CC(=C1)C)C)[N-]3)C.[Zn+2]

InChI

InChI=1S/C66H52N4S3.Zn/c1-37-23-38(2)28-47(27-37)61-51-15-16-52(67-51)62(48-29-39(3)24-40(4)30-48)54-19-20-56(69-54)64(50-33-43(7)26-44(8)34-50)65-45(13-14-46-36-60(58-11-9-21-71-58)73-66(46)59-12-10-22-72-59)35-57(70-65)63(55-18-17-53(61)68-55)49-31-41(5)25-42(6)32-49;/h9-36H,1-8H3;/q-2;+2/b14-13+,61-51?,61-53?,62-52?,62-54?,63-55?,63-57?,64-56?,65-64?;