2-[2,5-bis(2-pyren-1-ylethynyl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole

Systemtic Name: 2-[2,5-bis(2-pyren-1-ylethynyl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole Openeye Name: 2-[2,5-bis(2-pyren-1-ylethynyl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole CAS Name: 2-[2,5-bis[2-(1-pyrenyl)ethynyl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole IUPAC Name: 2-[2,5-bis(2-pyren-1-ylethynyl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole Traditional Name: 2-[2,5-bis(2-pyren-1-ylethynyl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole Formula: C58H42N2O2 MolecularWeight: 798.96628

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=CC=C(C=C1)C2=NN=C(O2)C3=C(C=CC(=C3)C#CC4=C5C=CC6=CC=CC7=C6C5=C(C=C7)C=C4)C#CC8=C9C=CC1=CC=CC2=C1C9=C(C=C2)C=C8

Isomeric SMILES

CCCCCCCCOC1=CC=C(C=C1)C2=NN=C(O2)C3=C(C=CC(=C3)C#CC4=C5C=CC6=CC=CC7=C6C5=C(C=C7)C=C4)C#CC8=C9C=CC1=CC=CC2=C1C9=C(C=C2)C=C8

InChI

InChI=1S/C58H42N2O2/c1-2-3-4-5-6-7-36-61-49-32-28-48(29-33-49)57-59-60-58(62-57)52-37-38(14-16-39-20-22-46-26-24-42-10-8-12-44-30-34-50(39)55(46)53(42)44)15-17-41(52)19-18-40-21-23-47-27-25-43-11-9-13-45-31-35-51(40)56(47)54(43)45/h8-13,15,17,20-35,37H,2-7,36H2,1H3