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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3(C4=CC=CC=C4C#CC5=CC=CC=C5)C6=CC=CC=C6C#CC7=CC=CC=C7)C8=CC=CC=C8C#CC9=CC=CC=C9)C1=CC=CC=C1C#CC1=CC=CC=C1

Isomeric SMILES

C1C2CC3(CC1CC(C2)(C3(C4=CC=CC=C4C#CC5=CC=CC=C5)C6=CC=CC=C6C#CC7=CC=CC=C7)C8=CC=CC=C8C#CC9=CC=CC=C9)C1=CC=CC=C1C#CC1=CC=CC=C1

InChI

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