1,3,5,7-tetrakis[3-(2-phenylethynyl)phenyl]adamantane

Systemtic Name: 1,3,5,7-tetrakis[3-(2-phenylethynyl)phenyl]adamantane Openeye Name: 1,3,5,7-tetrakis[3-(2-phenylethynyl)phenyl]adamantane CAS Name: 1,3,5,7-tetrakis[3-(2-phenylethynyl)phenyl]adamantane IUPAC Name: 1,3,5,7-tetrakis[3-(2-phenylethynyl)phenyl]adamantane Traditional Name: 1,3,5,7-tetrakis[3-(2-phenylethynyl)phenyl]adamantane Formula: C66H48 MolecularWeight: 841.08732

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Descriptors Computed from Structure

Canonical SMILES:

C1C2(CC3(CC1(CC(C2)(C3)C4=CC=CC(=C4)C#CC5=CC=CC=C5)C6=CC=CC(=C6)C#CC7=CC=CC=C7)C8=CC=CC(=C8)C#CC9=CC=CC=C9)C1=CC=CC(=C1)C#CC1=CC=CC=C1

Isomeric SMILES

C1C2(CC3(CC1(CC(C2)(C3)C4=CC=CC(=C4)C#CC5=CC=CC=C5)C6=CC=CC(=C6)C#CC7=CC=CC=C7)C8=CC=CC(=C8)C#CC9=CC=CC=C9)C1=CC=CC(=C1)C#CC1=CC=CC=C1

InChI

InChI=1S/C66H48/c1-5-17-51(18-6-1)33-37-55-25-13-29-59(41-55)63-45-64(60-30-14-26-56(42-60)38-34-52-19-7-2-8-20-52)48-65(46-63,61-31-15-27-57(43-61)39-35-53-21-9-3-10-22-53)50-66(47-63,49-64)62-32-16-28-58(44-62)40-36-54-23-11-4-12-24-54/h1-32,41-44H,45-50H2