4-[3,5-bis(4-cyanophenyl)-7-(4-ethynylphenyl)-1-adamantyl]benzenecarbonitrile

Systemtic Name: 4-[3,5-bis(4-cyanophenyl)-7-(4-ethynylphenyl)-1-adamantyl]benzenecarbonitrile Openeye Name: 4-[3,5-bis(4-cyanophenyl)-7-(4-ethynylphenyl)-1-adamantyl]benzonitrile CAS Name: 4-[3,5-bis(4-cyanophenyl)-7-(4-ethynylphenyl)-1-adamantyl]benzonitrile IUPAC Name: 4-[3,5-bis(4-cyanophenyl)-7-(4-ethynylphenyl)-1-adamantyl]benzonitrile Traditional Name: 4-[3,5-bis(4-cyanophenyl)-7-(4-ethynylphenyl)-1-adamantyl]benzonitrile Formula: C39H29N3 MolecularWeight: 539.66766

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Descriptors Computed from Structure

Canonical SMILES:

C#CC1=CC=C(C=C1)C23CC4(CC(C2)(CC(C3)(C4)C5=CC=C(C=C5)C#N)C6=CC=C(C=C6)C#N)C7=CC=C(C=C7)C#N

Isomeric SMILES

C#CC1=CC=C(C=C1)C23CC4(CC(C2)(CC(C3)(C4)C5=CC=C(C=C5)C#N)C6=CC=C(C=C6)C#N)C7=CC=C(C=C7)C#N

InChI

InChI=1S/C39H29N3/c1-2-28-3-11-32(12-4-28)36-22-37(33-13-5-29(19-40)6-14-33)25-38(23-36,34-15-7-30(20-41)8-16-34)27-39(24-36,26-37)35-17-9-31(21-42)10-18-35/h1,3-18H,22-27H2