Molecule ID: 44140604

IUPAC Name: 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4H-chromen-4-id-2-one;(Z)-4-hydroxypent-3-en-2-one;iridium

Description: The molecule is an iridium coordination entity composed of iridium(III) coordinated to an acetoacetonate and two 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one units. It has a role as a fluorochrome. It is an organoiridium compound and an iridium coordination entity.

SMILES: CC(=O)/C=C(/C)O.CCN(CC)C1=C[C-]2OC(=O)C(c3nc4ccccc4s3)=C=C2C=C1.CCN(CC)C1=C[C-]2OC(=O)C(c3nc4ccccc4s3)=C=C2C=C1.[Ir]

SELFIES: [C][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][O].[C][C][N][Branch1][Ring1][C][C][C][=C][C-1][O][C][=Branch1][C][=O][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2].[C][C][N][Branch1][Ring1][C][C][C][=C][C-1][O][C][=Branch1][C][=O][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2].[Ir]

InChI: InChI=1S/2C20H17N2O2S.C5H8O2.Ir/c2*1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;1-4(6)3-5(2)7;/h2*5-10,12H,3-4H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;

Molecular Properties:
- Polar Surface Area: 179.0 Ų
- LogP: nan