2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;4-hydroxy-3-phenylpent-3-en-2-one;bis(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);tris(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol)

C65H67F2Ir3N8O10-3 — CID 158155170

About 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;4-hydroxy-3-phenylpent-3-en-2-one;bis(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);tris(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol)

2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;4-hydroxy-3-phenylpent-3-en-2-one;bis(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);tris(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol) (PubChem CID 158155170) has the molecular formula C65H67F2Ir3N8O10-3 and a molecular weight of 1734.94 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;4-hydroxy-3-phenylpent-3-en-2-one;bis(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);tris(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol).

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;4-hydroxy-3-phenylpent-3-en-2-one;bis(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);tris(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol)
• PubChem CID: 158155170
• Molecular Formula: C65H67F2Ir3N8O10-3
• Molecular Weight: 1734.94 g/mol
• Exact Mass: 1736.39
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;4-hydroxy-3-phenylpent-3-en-2-one;bis(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);tris(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol)
• SMILES: CC(=O)C(=C(C)O)c1ccccc1.CC(=O)C(=C(C)O)c1ccncc1.CC(=O)C(=C(C)O)c1ccncc1.COc1c[c-]c(-c2nccn2C)c(CO)c1.COc1c[c-]c(-c2nccn2C)c(CO)c1.Cn1ccnc1-c1[c-]cc(F)cc1F.[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C12H13N2O2.C11H12O2.C10H7F2N2.2C10H11NO2.3Ir/c2*1-14-6-5-13-12(14)11-4-3-10(16-2)7-9(11)8-15;1-8(12)11(9(2)13)10-6-4-3-5-7-10;1-14-5-4-13-10(14)8-3-2-7(11)6-9(8)12;2*1-7(12)10(8(2)13)9-3-5-11-6-4-9;;;/h2*3,5-7,15H,8H2,1-2H3;3-7,12H,1-2H3;2,4-6H,1H3;2*3-6,12H,1-2H3;;;/q2*-1;;-1
• InChIKey: UADVVTDJEJETFN-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 250.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1734.94
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;4-hydroxy-3-phenylpent-3-en-2-one;bis(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);tris(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol)?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;4-hydroxy-3-phenylpent-3-en-2-one;bis(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);tris(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol) (CID 158155170) is 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;4-hydroxy-3-phenylpent-3-en-2-one;bis(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);tris(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol).

What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;4-hydroxy-3-phenylpent-3-en-2-one;bis(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);tris(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol)?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;4-hydroxy-3-phenylpent-3-en-2-one;bis(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);tris(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol) is CC(=O)C(=C(C)O)c1ccccc1.CC(=O)C(=C(C)O)c1ccncc1.CC(=O)C(=C(C)O)c1ccncc1.COc1c[c-]c(-c2nccn2C)c(CO)c1.COc1c[c-]c(-c2nccn2C)c(CO)c1.Cn1ccnc1-c1[c-]cc(F)cc1F.[Ir].[Ir].[Ir].

What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;4-hydroxy-3-phenylpent-3-en-2-one;bis(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);tris(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol)?

The InChIKey is UADVVTDJEJETFN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H13N2O2.C11H12O2.C10H7F2N2.2C10H11NO2.3Ir/c2*1-14-6-5-13-12(14)11-4-3-10(16-2)7-9(11)8-15;1-8(12)11(9(2)13)10-6-4-3-5-7-10;1-14-5-4-13-10(14)8-3-2-7(11)6-9(8)12;2*1-7(12)10(8(2)13)9-3-5-11-6-4-9;;;/h2*3,5-7,15H,8H2,1-2H3;3-7,12H,1-2H3;2,4-6H,1H3;2*3-6,12H,1-2H3;;;/q2*-1;;-1;;;;;.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;4-hydroxy-3-phenylpent-3-en-2-one;bis(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);tris(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol)?

2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;4-hydroxy-3-phenylpent-3-en-2-one;bis(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);tris(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol) has a molecular weight of 1734.94 g/mol, XLogP of 11.42, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;4-hydroxy-3-phenylpent-3-en-2-one;bis(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);tris(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol) is sourced from PubChem (CID 158155170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).