1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane

Systemtic Name: 1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane Openeye Name: 1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane CAS Name: 1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane IUPAC Name: 1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane Traditional Name: 1,3,5,7-tetrakis[4-(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=C(C=C4)C#CC5=CC=CC=C5)C6=CC=C(C=C6)C#CC7=CC=CC=C7)C8=CC=C(C=C8)C#CC9=CC=CC=C9)C1=CC=C(C=C1)C#CC1=CC=CC=C1

Isomeric SMILES

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

InChI

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