6-(2-phenylethynyl)-1,9-bis(phenylmethyl)-6-(trifluoromethyl)-3H-purin-2-one

Systemtic Name: 6-(2-phenylethynyl)-1,9-bis(phenylmethyl)-6-(trifluoromethyl)-3H-purin-2-one Openeye Name: 1,9-dibenzyl-6-(2-phenylethynyl)-6-(trifluoromethyl)-3H-purin-2-one CAS Name: 6-(2-phenylethynyl)-1,9-bis(phenylmethyl)-6-(trifluoromethyl)-3H-purin-2-one IUPAC Name: 1,9-dibenzyl-6-(2-phenylethynyl)-6-(trifluoromethyl)-3H-purin-2-one Traditional Name: 1,9-dibenzyl-6-(2-phenylethynyl)-6-(trifluoromethyl)-3H-purin-2-one Formula: C28H21F3N4O MolecularWeight: 486.48775

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN2C=NC3=C2NC(=O)N(C3(C#CC4=CC=CC=C4)C(F)(F)F)CC5=CC=CC=C5

Isomeric SMILES

C1=CC=C(C=C1)CN2C=NC3=C2NC(=O)N(C3(C#CC4=CC=CC=C4)C(F)(F)F)CC5=CC=CC=C5

InChI

InChI=1S/C28H21F3N4O/c29-28(30,31)27(17-16-21-10-4-1-5-11-21)24-25(34(20-32-24)18-22-12-6-2-7-13-22)33-26(36)35(27)19-23-14-8-3-9-15-23/h1-15,20H,18-19H2,(H,33,36)