2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(4-methyl-2-pyridinyl)benzimidazol-1-ide;2-pyridin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide

C82H76F10Ir5N15O10-5 — CID 158942163

About 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(4-methyl-2-pyridinyl)benzimidazol-1-ide;2-pyridin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide

2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(4-methyl-2-pyridinyl)benzimidazol-1-ide;2-pyridin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide (PubChem CID 158942163) has the molecular formula C82H76F10Ir5N15O10-5 and a molecular weight of 2582.67 g/mol. Its IUPAC name is 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(4-methyl-2-pyridinyl)benzimidazol-1-ide;2-pyridin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide.

Molecular Properties

• Compound Name: 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(4-methyl-2-pyridinyl)benzimidazol-1-ide;2-pyridin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide
• PubChem CID: 158942163
• Molecular Formula: C82H76F10Ir5N15O10-5
• Molecular Weight: 2582.67 g/mol
• Exact Mass: 2585.39
• IUPAC Name: 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(4-methyl-2-pyridinyl)benzimidazol-1-ide;2-pyridin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1ccnc(-c2nc3ccccc3[n-]2)c1.Cc1nc(-c2ccccn2)[n-]c1C.FC(F)(F)c1nc(-c2ccccn2)[n-]c1C(F)(F)F.Fc1c(F)c(F)c2[n-]c(-c3ccccn3)nc2c1F.[Ir].[Ir].[Ir].[Ir].[Ir].c1ccc(-c2nc3ccccc3[n-]2)nc1
• InChI: InChI=1S/C13H10N3.C12H4F4N3.C12H8N3.C10H4F6N3.C10H10N3.5C5H8O2.5Ir/c1-9-6-7-14-12(8-9)13-15-10-4-2-3-5-11(10)16-13;13-6-7(14)9(16)11-10(8(6)15)18-12(19-11)5-3-1-2-4-17-5;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;11-9(12,13)6-7(10(14,15)16)19-8(18-6)5-3-1-2-4-17-5;1-7-8(2)13-10(12-7)9-5-3-4-6-11-9;5*1-4(6)3-5(2)7;;;;;/h2-8H,1H3;1-4H;1-8H;1-4H;3-6H,1-2H3;5*3,6H,1-2H3;;;;;/q5*-1
• InChIKey: MPRMCTLFUODFMG-UHFFFAOYSA-N
• XLogP: 17.66
• TPSA: 385.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2582.67
LogP ≤ 5	17.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(4-methyl-2-pyridinyl)benzimidazol-1-ide;2-pyridin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide?

The IUPAC name of 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(4-methyl-2-pyridinyl)benzimidazol-1-ide;2-pyridin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide (CID 158942163) is 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(4-methyl-2-pyridinyl)benzimidazol-1-ide;2-pyridin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide.

What is the SMILES notation for 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(4-methyl-2-pyridinyl)benzimidazol-1-ide;2-pyridin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide?

The canonical SMILES for 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(4-methyl-2-pyridinyl)benzimidazol-1-ide;2-pyridin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1ccnc(-c2nc3ccccc3[n-]2)c1.Cc1nc(-c2ccccn2)[n-]c1C.FC(F)(F)c1nc(-c2ccccn2)[n-]c1C(F)(F)F.Fc1c(F)c(F)c2[n-]c(-c3ccccn3)nc2c1F.[Ir].[Ir].[Ir].[Ir].[Ir].c1ccc(-c2nc3ccccc3[n-]2)nc1.

What is the InChIKey of 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(4-methyl-2-pyridinyl)benzimidazol-1-ide;2-pyridin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide?

The InChIKey is MPRMCTLFUODFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N3.C12H4F4N3.C12H8N3.C10H4F6N3.C10H10N3.5C5H8O2.5Ir/c1-9-6-7-14-12(8-9)13-15-10-4-2-3-5-11(10)16-13;13-6-7(14)9(16)11-10(8(6)15)18-12(19-11)5-3-1-2-4-17-5;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;11-9(12,13)6-7(10(14,15)16)19-8(18-6)5-3-1-2-4-17-5;1-7-8(2)13-10(12-7)9-5-3-4-6-11-9;5*1-4(6)3-5(2)7;;;;;/h2-8H,1H3;1-4H;1-8H;1-4H;3-6H,1-2H3;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;.

What are the key properties of 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(4-methyl-2-pyridinyl)benzimidazol-1-ide;2-pyridin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide?

2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(4-methyl-2-pyridinyl)benzimidazol-1-ide;2-pyridin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide has a molecular weight of 2582.67 g/mol, XLogP of 17.66, 10 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(4-methyl-2-pyridinyl)benzimidazol-1-ide;2-pyridin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide is sourced from PubChem (CID 158942163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).