Molecule ID: 44140605

IUPAC Name: 7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)-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 7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one units. It has a role as a fluorochrome. It is an iridium coordination entity and an organoiridium compound.

SMILES: CC(=O)/C=C(/C)O.CCN(CC)C1=C[C-]2OC(=O)C(c3nc4ccccc4n3C)=C=C2C=C1.CCN(CC)C1=C[C-]2OC(=O)C(c3nc4ccccc4n3C)=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][N][Ring1][=Branch2][C][=C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1].[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][N][Ring1][=Branch2][C][=C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1].[Ir]

InChI: InChI=1S/2C21H20N3O2.C5H8O2.Ir/c2*1-4-24(5-2)15-11-10-14-12-16(21(25)26-19(14)13-15)20-22-17-8-6-7-9-18(17)23(20)3;1-4(6)3-5(2)7;/h2*6-11,13H,4-5H2,1-3H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: nan