1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline; iridium(3-); (Z)-4-oxidanylpent-3-en-2-one

Systemtic Name: 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline; iridium(3-); (Z)-4-oxidanylpent-3-en-2-one Openeye Name: 1-(3H-benzothiophen-3-id-2-yl)isoquinoline; (Z)-4-hydroxypent-3-en-2-one; iridium(3-) CAS Name: 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline; (Z)-4-hydroxy-3-penten-2-one; iridium(3-) IUPAC Name: 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline; (Z)-4-hydroxypent-3-en-2-one; iridium(3-) Traditional Name: 1-(3H-benzothiophen-3-id-2-yl)isoquinoline; (Z)-4-hydroxypent-3-en-2-one; iridium(3-) Formula: C39H28IrN2O2S2-5 MolecularWeight: 812.99882

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC(=O)C)O.C1=CC=C2C(=C1)C=CN=C2C3=[C-]C4=CC=CC=C4S3.C1=CC=C2C(=C1)C=CN=C2C3=[C-]C4=CC=CC=C4S3.[Ir-3]

Isomeric SMILES

C/C(=C/C(=O)C)/O.C1=CC=C2C(=C1)C=CN=C2C3=[C-]C4=CC=CC=C4S3.C1=CC=C2C(=C1)C=CN=C2C3=[C-]C4=CC=CC=C4S3.[Ir-3]

InChI

InChI=1S/2C17H10NS.C5H8O2.Ir/c2*1-3-7-14-12(5-1)9-10-18-17(14)16-11-13-6-2-4-8-15(13)19-16;1-4(6)3-5(2)7;/h2*1-10H;3,6H,1-2H3;/q2*-1;;-3/b;;4-3-;