tris(2-(3H-dibenzothiophen-3-id-2-yl)quinoline);tris(iridium);1-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium

C91H61F6Ir3N14S3-3 — CID 160600233

About tris(2-(3H-dibenzothiophen-3-id-2-yl)quinoline);tris(iridium);1-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium

tris(2-(3H-dibenzothiophen-3-id-2-yl)quinoline);tris(iridium);1-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium (PubChem CID 160600233) has the molecular formula C91H61F6Ir3N14S3-3 and a molecular weight of 2137.43 g/mol. Its IUPAC name is tris(2-(3H-dibenzothiophen-3-id-2-yl)quinoline);tris(iridium);1-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: tris(2-(3H-dibenzothiophen-3-id-2-yl)quinoline);tris(iridium);1-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium
• PubChem CID: 160600233
• Molecular Formula: C91H61F6Ir3N14S3-3
• Molecular Weight: 2137.43 g/mol
• Exact Mass: 2138.32
• IUPAC Name: tris(2-(3H-dibenzothiophen-3-id-2-yl)quinoline);tris(iridium);1-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium
• SMILES: C[n+]1ccccc1-c1cc(C(F)(F)F)n[n-]1.C[n+]1ccccc1-c1nc(C(F)(F)F)n[n-]1.Cc1n[n-]c(-c2cccc[n+]2C)n1.[Ir].[Ir].[Ir].[c-]1cc2sc3ccccc3c2cc1-c1ccc2ccccc2n1.[c-]1cc2sc3ccccc3c2cc1-c1ccc2ccccc2n1.[c-]1cc2sc3ccccc3c2cc1-c1ccc2ccccc2n1
• InChI: InChI=1S/3C21H12NS.C10H8F3N3.C9H7F3N4.C9H10N4.3Ir/c3*1-3-7-18-14(5-1)9-11-19(22-18)15-10-12-21-17(13-15)16-6-2-4-8-20(16)23-21;1-16-5-3-2-4-8(16)7-6-9(15-14-7)10(11,12)13;1-16-5-3-2-4-6(16)7-13-8(15-14-7)9(10,11)12;1-7-10-9(12-11-7)8-5-3-4-6-13(8)2;;;/h3*1-9,11-13H;2-6H,1H3;2-5H,1H3;3-6H,1-2H3;;;/q3*-1
• InChIKey: BIKUAEFXZGQFLP-UHFFFAOYSA-N
• XLogP: 20.93
• TPSA: 157.06 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2137.43
LogP ≤ 5	20.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 tris(2-(3H-dibenzothiophen-3-id-2-yl)quinoline);tris(iridium);1-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium?

The IUPAC name of tris(2-(3H-dibenzothiophen-3-id-2-yl)quinoline);tris(iridium);1-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium (CID 160600233) is tris(2-(3H-dibenzothiophen-3-id-2-yl)quinoline);tris(iridium);1-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium.

What is the SMILES notation for tris(2-(3H-dibenzothiophen-3-id-2-yl)quinoline);tris(iridium);1-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium?

The canonical SMILES for tris(2-(3H-dibenzothiophen-3-id-2-yl)quinoline);tris(iridium);1-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium is C[n+]1ccccc1-c1cc(C(F)(F)F)n[n-]1.C[n+]1ccccc1-c1nc(C(F)(F)F)n[n-]1.Cc1n[n-]c(-c2cccc[n+]2C)n1.[Ir].[Ir].[Ir].[c-]1cc2sc3ccccc3c2cc1-c1ccc2ccccc2n1.[c-]1cc2sc3ccccc3c2cc1-c1ccc2ccccc2n1.[c-]1cc2sc3ccccc3c2cc1-c1ccc2ccccc2n1.

What is the InChIKey of tris(2-(3H-dibenzothiophen-3-id-2-yl)quinoline);tris(iridium);1-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium?

The InChIKey is BIKUAEFXZGQFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H12NS.C10H8F3N3.C9H7F3N4.C9H10N4.3Ir/c3*1-3-7-18-14(5-1)9-11-19(22-18)15-10-12-21-17(13-15)16-6-2-4-8-20(16)23-21;1-16-5-3-2-4-8(16)7-6-9(15-14-7)10(11,12)13;1-16-5-3-2-4-6(16)7-13-8(15-14-7)9(10,11)12;1-7-10-9(12-11-7)8-5-3-4-6-13(8)2;;;/h3*1-9,11-13H;2-6H,1H3;2-5H,1H3;3-6H,1-2H3;;;/q3*-1;;;;;;.

What are the key properties of tris(2-(3H-dibenzothiophen-3-id-2-yl)quinoline);tris(iridium);1-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium?

tris(2-(3H-dibenzothiophen-3-id-2-yl)quinoline);tris(iridium);1-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium has a molecular weight of 2137.43 g/mol, XLogP of 20.93, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-(3H-dibenzothiophen-3-id-2-yl)quinoline);tris(iridium);1-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium is sourced from PubChem (CID 160600233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).