2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;bis(4-hydroxy-3-phenylpent-3-en-2-one);4-hydroxy-3-pyridin-4-ylpent-3-en-2-one;pentakis(iridium);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole

C99H92F2Ir5N17O6-7 — CID 158489887

About 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;bis(4-hydroxy-3-phenylpent-3-en-2-one);4-hydroxy-3-pyridin-4-ylpent-3-en-2-one;pentakis(iridium);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole

2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;bis(4-hydroxy-3-phenylpent-3-en-2-one);4-hydroxy-3-pyridin-4-ylpent-3-en-2-one;pentakis(iridium);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole (PubChem CID 158489887) has the molecular formula C99H92F2Ir5N17O6-7 and a molecular weight of 2615.02 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;bis(4-hydroxy-3-phenylpent-3-en-2-one);4-hydroxy-3-pyridin-4-ylpent-3-en-2-one;pentakis(iridium);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;bis(4-hydroxy-3-phenylpent-3-en-2-one);4-hydroxy-3-pyridin-4-ylpent-3-en-2-one;pentakis(iridium);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole
• PubChem CID: 158489887
• Molecular Formula: C99H92F2Ir5N17O6-7
• Molecular Weight: 2615.02 g/mol
• Exact Mass: 2617.56
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;bis(4-hydroxy-3-phenylpent-3-en-2-one);4-hydroxy-3-pyridin-4-ylpent-3-en-2-one;pentakis(iridium);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole
• SMILES: CC(=O)C(=C(C)O)c1ccccc1.CC(=O)C(=C(C)O)c1ccccc1.CC(=O)C(=C(C)O)c1ccncc1.Cn1ccnc1-c1[c-]cc(F)cc1F.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cncc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cncn1
• InChI: InChI=1S/2C11H12O2.C10H7F2N2.4C10H9N2.C10H11NO2.C9H8N3.C8H6N3.5Ir/c2*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;4*1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-7(12)10(8(2)13)9-3-5-11-6-4-9;1-12-7-6-11-9(12)8-2-4-10-5-3-8;1-2-4-8(5-3-1)11-7-9-6-10-11;;;;;/h2*3-7,12H,1-2H3;2,4-6H,1H3;4*2-5,7-8H,1H3;3-6,12H,1-2H3;2,4-7H,1H3;1-4,6-7H;;;;;/q;;5*-1;;2*-1
• InChIKey: YLAQPYUXDGXLGE-UHFFFAOYSA-N
• XLogP: 19.14
• TPSA: 275.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2615.02
LogP ≤ 5	19.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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;bis(4-hydroxy-3-phenylpent-3-en-2-one);4-hydroxy-3-pyridin-4-ylpent-3-en-2-one;pentakis(iridium);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;bis(4-hydroxy-3-phenylpent-3-en-2-one);4-hydroxy-3-pyridin-4-ylpent-3-en-2-one;pentakis(iridium);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole (CID 158489887) is 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;bis(4-hydroxy-3-phenylpent-3-en-2-one);4-hydroxy-3-pyridin-4-ylpent-3-en-2-one;pentakis(iridium);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole.

What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;bis(4-hydroxy-3-phenylpent-3-en-2-one);4-hydroxy-3-pyridin-4-ylpent-3-en-2-one;pentakis(iridium);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;bis(4-hydroxy-3-phenylpent-3-en-2-one);4-hydroxy-3-pyridin-4-ylpent-3-en-2-one;pentakis(iridium);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole is CC(=O)C(=C(C)O)c1ccccc1.CC(=O)C(=C(C)O)c1ccccc1.CC(=O)C(=C(C)O)c1ccncc1.Cn1ccnc1-c1[c-]cc(F)cc1F.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cncc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cncn1.

What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;bis(4-hydroxy-3-phenylpent-3-en-2-one);4-hydroxy-3-pyridin-4-ylpent-3-en-2-one;pentakis(iridium);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole?

The InChIKey is YLAQPYUXDGXLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12O2.C10H7F2N2.4C10H9N2.C10H11NO2.C9H8N3.C8H6N3.5Ir/c2*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;4*1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-7(12)10(8(2)13)9-3-5-11-6-4-9;1-12-7-6-11-9(12)8-2-4-10-5-3-8;1-2-4-8(5-3-1)11-7-9-6-10-11;;;;;/h2*3-7,12H,1-2H3;2,4-6H,1H3;4*2-5,7-8H,1H3;3-6,12H,1-2H3;2,4-7H,1H3;1-4,6-7H;;;;;/q;;5*-1;;2*-1;;;;;.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;bis(4-hydroxy-3-phenylpent-3-en-2-one);4-hydroxy-3-pyridin-4-ylpent-3-en-2-one;pentakis(iridium);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole?

2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;bis(4-hydroxy-3-phenylpent-3-en-2-one);4-hydroxy-3-pyridin-4-ylpent-3-en-2-one;pentakis(iridium);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole has a molecular weight of 2615.02 g/mol, XLogP of 19.14, 13 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;bis(4-hydroxy-3-phenylpent-3-en-2-one);4-hydroxy-3-pyridin-4-ylpent-3-en-2-one;pentakis(iridium);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole is sourced from PubChem (CID 158489887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).