2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(2-(3H-dibenzofuran-3-id-2-yl)-4-methylquinoline);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium

C98H77F3Ir3N13O3-3 — CID 158389295

About 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(2-(3H-dibenzofuran-3-id-2-yl)-4-methylquinoline);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium

2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(2-(3H-dibenzofuran-3-id-2-yl)-4-methylquinoline);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium (PubChem CID 158389295) has the molecular formula C98H77F3Ir3N13O3-3 and a molecular weight of 2118.43 g/mol. Its IUPAC name is 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(2-(3H-dibenzofuran-3-id-2-yl)-4-methylquinoline);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(2-(3H-dibenzofuran-3-id-2-yl)-4-methylquinoline);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium
• PubChem CID: 158389295
• Molecular Formula: C98H77F3Ir3N13O3-3
• Molecular Weight: 2118.43 g/mol
• Exact Mass: 2119.51
• IUPAC Name: 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(2-(3H-dibenzofuran-3-id-2-yl)-4-methylquinoline);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium
• SMILES: C[n+]1ccccc1-c1cc(C(C)(C)C)n[n-]1.C[n+]1ccccc1-c1nc(C(F)(F)F)n[n-]1.Cc1cc(-c2[c-]cc3oc4ccccc4c3c2)nc2ccccc12.Cc1cc(-c2[c-]cc3oc4ccccc4c3c2)nc2ccccc12.Cc1cc(-c2[c-]cc3oc4ccccc4c3c2)nc2ccccc12.Cc1cc(-c2cccc[n+]2C)[n-]n1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/3C22H14NO.C13H17N3.C10H11N3.C9H7F3N4.3Ir/c3*1-14-12-20(23-19-8-4-2-6-16(14)19)15-10-11-22-18(13-15)17-7-3-5-9-21(17)24-22;1-13(2,3)12-9-10(14-15-12)11-7-5-6-8-16(11)4;1-8-7-9(12-11-8)10-5-3-4-6-13(10)2;1-16-5-3-2-4-6(16)7-13-8(15-14-7)9(10,11)12;;;/h3*2-9,11-13H,1H3;5-9H,1-4H3;3-7H,1-2H3;2-5H,1H3;;;/q3*-1
• InChIKey: CHCLQSUZBOSCIF-UHFFFAOYSA-N
• XLogP: 21.33
• TPSA: 183.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2118.43
LogP ≤ 5	21.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(2-(3H-dibenzofuran-3-id-2-yl)-4-methylquinoline);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium?

The IUPAC name of 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(2-(3H-dibenzofuran-3-id-2-yl)-4-methylquinoline);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium (CID 158389295) is 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(2-(3H-dibenzofuran-3-id-2-yl)-4-methylquinoline);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium.

What is the SMILES notation for 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(2-(3H-dibenzofuran-3-id-2-yl)-4-methylquinoline);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium?

The canonical SMILES for 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(2-(3H-dibenzofuran-3-id-2-yl)-4-methylquinoline);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium is C[n+]1ccccc1-c1cc(C(C)(C)C)n[n-]1.C[n+]1ccccc1-c1nc(C(F)(F)F)n[n-]1.Cc1cc(-c2[c-]cc3oc4ccccc4c3c2)nc2ccccc12.Cc1cc(-c2[c-]cc3oc4ccccc4c3c2)nc2ccccc12.Cc1cc(-c2[c-]cc3oc4ccccc4c3c2)nc2ccccc12.Cc1cc(-c2cccc[n+]2C)[n-]n1.[Ir].[Ir].[Ir].

What is the InChIKey of 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(2-(3H-dibenzofuran-3-id-2-yl)-4-methylquinoline);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium?

The InChIKey is CHCLQSUZBOSCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H14NO.C13H17N3.C10H11N3.C9H7F3N4.3Ir/c3*1-14-12-20(23-19-8-4-2-6-16(14)19)15-10-11-22-18(13-15)17-7-3-5-9-21(17)24-22;1-13(2,3)12-9-10(14-15-12)11-7-5-6-8-16(11)4;1-8-7-9(12-11-8)10-5-3-4-6-13(10)2;1-16-5-3-2-4-6(16)7-13-8(15-14-7)9(10,11)12;;;/h3*2-9,11-13H,1H3;5-9H,1-4H3;3-7H,1-2H3;2-5H,1H3;;;/q3*-1;;;;;;.

What are the key properties of 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(2-(3H-dibenzofuran-3-id-2-yl)-4-methylquinoline);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium?

2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(2-(3H-dibenzofuran-3-id-2-yl)-4-methylquinoline);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium has a molecular weight of 2118.43 g/mol, XLogP of 21.33, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(2-(3H-dibenzofuran-3-id-2-yl)-4-methylquinoline);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium is sourced from PubChem (CID 158389295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).