2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-diphenylphosphaniumylethyl(diphenyl)phosphanium;tris(iridium);3-(1-methylimidazol-4-yl)-4H-1,2-thiazol-4-ide;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;3-(1,3-thiazol-4-yl)-4H-1,2-thiazol-4-ide;3-(1,2,4-triazol-1-yl)-4H-1,2-thiazol-4-ide;trifluoroborane;fluoride

C69H55BF6Ir3N14OP2S4-4 — CID 158512975

About 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-diphenylphosphaniumylethyl(diphenyl)phosphanium;tris(iridium);3-(1-methylimidazol-4-yl)-4H-1,2-thiazol-4-ide;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;3-(1,3-thiazol-4-yl)-4H-1,2-thiazol-4-ide;3-(1,2,4-triazol-1-yl)-4H-1,2-thiazol-4-ide;trifluoroborane;fluoride

2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-diphenylphosphaniumylethyl(diphenyl)phosphanium;tris(iridium);3-(1-methylimidazol-4-yl)-4H-1,2-thiazol-4-ide;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;3-(1,3-thiazol-4-yl)-4H-1,2-thiazol-4-ide;3-(1,2,4-triazol-1-yl)-4H-1,2-thiazol-4-ide;trifluoroborane;fluoride (PubChem CID 158512975) has the molecular formula C69H55BF6Ir3N14OP2S4-4 and a molecular weight of 1987.96 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-diphenylphosphaniumylethyl(diphenyl)phosphanium;tris(iridium);3-(1-methylimidazol-4-yl)-4H-1,2-thiazol-4-ide;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;3-(1,3-thiazol-4-yl)-4H-1,2-thiazol-4-ide;3-(1,2,4-triazol-1-yl)-4H-1,2-thiazol-4-ide;trifluoroborane;fluoride.

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-diphenylphosphaniumylethyl(diphenyl)phosphanium;tris(iridium);3-(1-methylimidazol-4-yl)-4H-1,2-thiazol-4-ide;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;3-(1,3-thiazol-4-yl)-4H-1,2-thiazol-4-ide;3-(1,2,4-triazol-1-yl)-4H-1,2-thiazol-4-ide;trifluoroborane;fluoride
• PubChem CID: 158512975
• Molecular Formula: C69H55BF6Ir3N14OP2S4-4
• Molecular Weight: 1987.96 g/mol
• Exact Mass: 1989.19
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-diphenylphosphaniumylethyl(diphenyl)phosphanium;tris(iridium);3-(1-methylimidazol-4-yl)-4H-1,2-thiazol-4-ide;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;3-(1,3-thiazol-4-yl)-4H-1,2-thiazol-4-ide;3-(1,2,4-triazol-1-yl)-4H-1,2-thiazol-4-ide;trifluoroborane;fluoride
• SMILES: COc1ccnc(-c2[c-]cc(F)cc2F)c1.Cn1cnc(-c2[c-]csn2)c1.FB(F)F.[F-].[Ir].[Ir].[Ir].[c-]1csnc1-c1cscn1.[c-]1csnc1-n1cncn1.c1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1.c1ccc([PH+](CC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H24P2.C13H9N4.C12H8F2NO.C7H6N3S.C6H3N2S2.C5H3N4S.BF3.FH.3Ir/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;1-2-6-10(7-3-1)12-15-13(17-16-12)11-8-4-5-9-14-11;1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;1-10-4-7(8-5-10)6-2-3-11-9-6;1-2-10-8-5(1)6-3-9-4-7-6;1-2-10-8-5(1)9-4-6-3-7-9;2-1(3)4;;;;/h1-20H,21-22H2;1-9H;2,4-7H,1H3;3-5H,1H3;2*2-4H;;1H;;;/q;5*-1;;;;;/p+1
• InChIKey: JRJKKEVCEXMJFM-UHFFFAOYSA-O
• XLogP: 11.53
• TPSA: 174.98 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1987.96
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-diphenylphosphaniumylethyl(diphenyl)phosphanium;tris(iridium);3-(1-methylimidazol-4-yl)-4H-1,2-thiazol-4-ide;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;3-(1,3-thiazol-4-yl)-4H-1,2-thiazol-4-ide;3-(1,2,4-triazol-1-yl)-4H-1,2-thiazol-4-ide;trifluoroborane;fluoride?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-diphenylphosphaniumylethyl(diphenyl)phosphanium;tris(iridium);3-(1-methylimidazol-4-yl)-4H-1,2-thiazol-4-ide;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;3-(1,3-thiazol-4-yl)-4H-1,2-thiazol-4-ide;3-(1,2,4-triazol-1-yl)-4H-1,2-thiazol-4-ide;trifluoroborane;fluoride (CID 158512975) is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-diphenylphosphaniumylethyl(diphenyl)phosphanium;tris(iridium);3-(1-methylimidazol-4-yl)-4H-1,2-thiazol-4-ide;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;3-(1,3-thiazol-4-yl)-4H-1,2-thiazol-4-ide;3-(1,2,4-triazol-1-yl)-4H-1,2-thiazol-4-ide;trifluoroborane;fluoride.

What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-diphenylphosphaniumylethyl(diphenyl)phosphanium;tris(iridium);3-(1-methylimidazol-4-yl)-4H-1,2-thiazol-4-ide;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;3-(1,3-thiazol-4-yl)-4H-1,2-thiazol-4-ide;3-(1,2,4-triazol-1-yl)-4H-1,2-thiazol-4-ide;trifluoroborane;fluoride?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-diphenylphosphaniumylethyl(diphenyl)phosphanium;tris(iridium);3-(1-methylimidazol-4-yl)-4H-1,2-thiazol-4-ide;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;3-(1,3-thiazol-4-yl)-4H-1,2-thiazol-4-ide;3-(1,2,4-triazol-1-yl)-4H-1,2-thiazol-4-ide;trifluoroborane;fluoride is COc1ccnc(-c2[c-]cc(F)cc2F)c1.Cn1cnc(-c2[c-]csn2)c1.FB(F)F.[F-].[Ir].[Ir].[Ir].[c-]1csnc1-c1cscn1.[c-]1csnc1-n1cncn1.c1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1.c1ccc([PH+](CC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-diphenylphosphaniumylethyl(diphenyl)phosphanium;tris(iridium);3-(1-methylimidazol-4-yl)-4H-1,2-thiazol-4-ide;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;3-(1,3-thiazol-4-yl)-4H-1,2-thiazol-4-ide;3-(1,2,4-triazol-1-yl)-4H-1,2-thiazol-4-ide;trifluoroborane;fluoride?

The InChIKey is JRJKKEVCEXMJFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24P2.C13H9N4.C12H8F2NO.C7H6N3S.C6H3N2S2.C5H3N4S.BF3.FH.3Ir/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;1-2-6-10(7-3-1)12-15-13(17-16-12)11-8-4-5-9-14-11;1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;1-10-4-7(8-5-10)6-2-3-11-9-6;1-2-10-8-5(1)6-3-9-4-7-6;1-2-10-8-5(1)9-4-6-3-7-9;2-1(3)4;;;;/h1-20H,21-22H2;1-9H;2,4-7H,1H3;3-5H,1H3;2*2-4H;;1H;;;/q;5*-1;;;;;/p+1.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-diphenylphosphaniumylethyl(diphenyl)phosphanium;tris(iridium);3-(1-methylimidazol-4-yl)-4H-1,2-thiazol-4-ide;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;3-(1,3-thiazol-4-yl)-4H-1,2-thiazol-4-ide;3-(1,2,4-triazol-1-yl)-4H-1,2-thiazol-4-ide;trifluoroborane;fluoride?

2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-diphenylphosphaniumylethyl(diphenyl)phosphanium;tris(iridium);3-(1-methylimidazol-4-yl)-4H-1,2-thiazol-4-ide;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;3-(1,3-thiazol-4-yl)-4H-1,2-thiazol-4-ide;3-(1,2,4-triazol-1-yl)-4H-1,2-thiazol-4-ide;trifluoroborane;fluoride has a molecular weight of 1987.96 g/mol, XLogP of 11.53, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-diphenylphosphaniumylethyl(diphenyl)phosphanium;tris(iridium);3-(1-methylimidazol-4-yl)-4H-1,2-thiazol-4-ide;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;3-(1,3-thiazol-4-yl)-4H-1,2-thiazol-4-ide;3-(1,2,4-triazol-1-yl)-4H-1,2-thiazol-4-ide;trifluoroborane;fluoride is sourced from PubChem (CID 158512975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).