Hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C₁₃₇H₈₁F₁₅Ir₃N₂₃-9 — CID 157250615

About Hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

Hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 157250615) has the molecular formula C₁₃₇H₈₁F₁₅Ir₃N₂₃-9 and a molecular weight of 2910.94 g/mol. Its IUPAC name is hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: Hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 157250615
• Molecular Formula: C₁₃₇H₈₁F₁₅Ir₃N₂₃-9
• Molecular Weight: 2910.94 g/mol
• Exact Mass: 2911.57
• IUPAC Name: hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1
• InChI: InChI=1S/6C19H11F2N2.C9H5F3N3.C8H6N3.C6H4N5.3Ir/c6*20-14-5-3-7-16(11-14)22-13-23(17-8-4-6-15(21)12-17)19-10-2-1-9-18(19)22;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-2-5-9-7(3-1)8-4-6-10-11-8;1-2-4-7-5(3-1)6-8-10-11-9-6;;;/h6*1-7,9-12H;1-5H;1-6H;1-4H;;;/q9*-1
• InChIKey: ISCAJGQGLVPBSD-UHFFFAOYSA-N
• XLogP: 25.82
• TPSA: 198.28 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2910.94
LogP ≤ 5	25.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of Hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 157250615) is hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

What is the SMILES notation for Hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for Hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1.

What is the InChIKey of Hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is ISCAJGQGLVPBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/6C19H11F2N2.C9H5F3N3.C8H6N3.C6H4N5.3Ir/c6*20-14-5-3-7-16(11-14)22-13-23(17-8-4-6-15(21)12-17)19-10-2-1-9-18(19)22;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-2-5-9-7(3-1)8-4-6-10-11-8;1-2-4-7-5(3-1)6-8-10-11-9-6;;;/h6*1-7,9-12H;1-5H;1-6H;1-4H;;;/q9*-1;;;.

What are the key properties of Hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

Hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 2910.94 g/mol, XLogP of 25.82, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 157250615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157250615 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.