2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);hexakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C137H129F3Ir3N23O12-9 — CID 157482756

About 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);hexakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);hexakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 157482756) has the molecular formula C137H129F3Ir3N23O12-9 and a molecular weight of 2923.33 g/mol. Its IUPAC name is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);hexakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

• Compound Name: 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);hexakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 157482756
• Molecular Formula: C137H129F3Ir3N23O12-9
• Molecular Weight: 2923.33 g/mol
• Exact Mass: 2923.91
• IUPAC Name: 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);hexakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c(C)c2C)cc1.COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c(C)c2C)cc1.COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c(C)c2C)cc1.COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c(C)c2C)cc1.COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c(C)c2C)cc1.COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c(C)c2C)cc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1
• InChI: InChI=1S/6C19H19N2O2.C8H4F3N4.C8H6N3.C7H5N4.3Ir/c6*1-14-15(2)21(17-7-11-19(23-4)12-8-17)13-20(14)16-5-9-18(22-3)10-6-16;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-2-5-9-7(3-1)8-4-6-10-11-8;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h6*5-7,9-12H,1-4H3;1-4H;1-6H;1-5H;;;/q9*-1
• InChIKey: WCXQWPGYIDPAKU-UHFFFAOYSA-N
• XLogP: 21.03
• TPSA: 309.04 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2923.33
LogP ≤ 5	21.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

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-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);hexakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);hexakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 157482756) is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);hexakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

What is the SMILES notation for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);hexakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The canonical SMILES for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);hexakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c(C)c2C)cc1.COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c(C)c2C)cc1.COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c(C)c2C)cc1.COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c(C)c2C)cc1.COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c(C)c2C)cc1.COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c(C)c2C)cc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1.

What is the InChIKey of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);hexakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is WCXQWPGYIDPAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/6C19H19N2O2.C8H4F3N4.C8H6N3.C7H5N4.3Ir/c6*1-14-15(2)21(17-7-11-19(23-4)12-8-17)13-20(14)16-5-9-18(22-3)10-6-16;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-2-5-9-7(3-1)8-4-6-10-11-8;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h6*5-7,9-12H,1-4H3;1-4H;1-6H;1-5H;;;/q9*-1;;;.

What are the key properties of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);hexakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);hexakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 2923.33 g/mol, XLogP of 21.03, 27 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);hexakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 157482756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).