iridium(3+); 2-phenyl-1,3-benzothiazole; (4-pyridin-2-ylbenzene-5-id-1-yl)methyl hex-5-ynoate

Systemtic Name: iridium(3+); 2-phenyl-1,3-benzothiazole; (4-pyridin-2-ylbenzene-5-id-1-yl)methyl hex-5-ynoate Openeye Name: iridium(3+); 2-phenyl-1,3-benzothiazole; [4-(2-pyridyl)benzene-5-id-1-yl]methyl hex-5-ynoate CAS Name: 5-hexynoic acid [4-(2-pyridinyl)-1-benzene-5-idyl]methyl ester; iridium(3+); 2-phenyl-1,3-benzothiazole IUPAC Name: iridium(3+); 2-phenyl-1,3-benzothiazole; (4-pyridin-2-ylbenzene-5-id-1-yl)methyl hex-5-ynoate Traditional Name: hex-5-ynoic acid [4-(2-pyridyl)benzene-5-id-1-yl]methyl ester; iridium(3+); 2-phenyl-1,3-benzothiazole Formula: C44H32IrN3O2S2 MolecularWeight: 891.09078

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Descriptors Computed from Structure

Canonical SMILES:

C#CCCCC(=O)OCC1=CC=C([C-]=C1)C2=CC=CC=N2.C1=CC=C([C-]=C1)C2=NC3=CC=CC=C3S2.C1=CC=C([C-]=C1)C2=NC3=CC=CC=C3S2.[Ir+3]

Isomeric SMILES

C#CCCCC(=O)OCC1=CC=C([C-]=C1)C2=CC=CC=N2.C1=CC=C([C-]=C1)C2=NC3=CC=CC=C3S2.C1=CC=C([C-]=C1)C2=NC3=CC=CC=C3S2.[Ir+3]

InChI

InChI=1S/C18H16NO2.2C13H8NS.Ir/c1-2-3-4-8-18(20)21-14-15-9-11-16(12-10-15)17-7-5-6-13-19-17;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h1,5-7,9-11,13H,3-4,8,14H2;2*1-6,8-9H;/q3*-1;+3