2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);pentakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-2H-benzimidazol-3-ium-2-ide);1-(4-methoxybenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-benzimidazol-3-ium-2-ide;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C149H118F3Ir3N24O11-9 — CID 158729754

About 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);pentakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-2H-benzimidazol-3-ium-2-ide);1-(4-methoxybenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-benzimidazol-3-ium-2-ide;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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);pentakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-2H-benzimidazol-3-ium-2-ide);1-(4-methoxybenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-benzimidazol-3-ium-2-ide;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 158729754) has the molecular formula C149H118F3Ir3N24O11-9 and a molecular weight of 3054.38 g/mol. Its IUPAC name is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);pentakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-2H-benzimidazol-3-ium-2-ide);1-(4-methoxybenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-benzimidazol-3-ium-2-ide;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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);pentakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-2H-benzimidazol-3-ium-2-ide);1-(4-methoxybenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-benzimidazol-3-ium-2-ide;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 158729754
• Molecular Formula: C149H118F3Ir3N24O11-9
• Molecular Weight: 3054.38 g/mol
• Exact Mass: 3054.83
• IUPAC Name: 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);pentakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-2H-benzimidazol-3-ium-2-ide);1-(4-methoxybenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-benzimidazol-3-ium-2-ide;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: COc1c[c-]c(-n2[c-][n+](-c3ccc(C)cc3)c3ccccc32)cc1.COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c3ccccc32)cc1.COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c3ccccc32)cc1.COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c3ccccc32)cc1.COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c3ccccc32)cc1.COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c3ccccc32)cc1.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].c1ccc(-c2cnn[n-]2)nc1
• InChI: InChI=1S/5C21H17N2O2.C21H17N2O.C8H4F3N4.C8H7N4.C7H5N4.3Ir/c5*1-24-18-11-7-16(8-12-18)22-15-23(21-6-4-3-5-20(21)22)17-9-13-19(25-2)14-10-17;1-16-7-9-17(10-8-16)22-15-23(21-6-4-3-5-20(21)22)18-11-13-19(24-2)14-12-18;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-6-10-8(12-11-6)7-4-2-3-5-9-7;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h5*3-9,11-14H,1-2H3;3-11,13-14H,1-2H3;1-4H;2-5H,1H3;1-5H;;;/q9*-1
• InChIKey: SNLWRIKWTJEZKP-UHFFFAOYSA-N
• XLogP: 24.26
• TPSA: 312.70 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3054.38
LogP ≤ 5	24.26
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);pentakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-2H-benzimidazol-3-ium-2-ide);1-(4-methoxybenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-benzimidazol-3-ium-2-ide;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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);pentakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-2H-benzimidazol-3-ium-2-ide);1-(4-methoxybenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-benzimidazol-3-ium-2-ide;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 158729754) is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);pentakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-2H-benzimidazol-3-ium-2-ide);1-(4-methoxybenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-benzimidazol-3-ium-2-ide;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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);pentakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-2H-benzimidazol-3-ium-2-ide);1-(4-methoxybenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-benzimidazol-3-ium-2-ide;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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);pentakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-2H-benzimidazol-3-ium-2-ide);1-(4-methoxybenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-benzimidazol-3-ium-2-ide;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is COc1c[c-]c(-n2[c-][n+](-c3ccc(C)cc3)c3ccccc32)cc1.COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c3ccccc32)cc1.COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c3ccccc32)cc1.COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c3ccccc32)cc1.COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c3ccccc32)cc1.COc1c[c-]c(-n2[c-][n+](-c3ccc(OC)cc3)c3ccccc32)cc1.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].c1ccc(-c2cnn[n-]2)nc1.

What is the InChIKey of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);pentakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-2H-benzimidazol-3-ium-2-ide);1-(4-methoxybenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-benzimidazol-3-ium-2-ide;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is SNLWRIKWTJEZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/5C21H17N2O2.C21H17N2O.C8H4F3N4.C8H7N4.C7H5N4.3Ir/c5*1-24-18-11-7-16(8-12-18)22-15-23(21-6-4-3-5-20(21)22)17-9-13-19(25-2)14-10-17;1-16-7-9-17(10-8-16)22-15-23(21-6-4-3-5-20(21)22)18-11-13-19(24-2)14-12-18;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-6-10-8(12-11-6)7-4-2-3-5-9-7;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h5*3-9,11-14H,1-2H3;3-11,13-14H,1-2H3;1-4H;2-5H,1H3;1-5H;;;/q9*-1;;;.

What are the key properties of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);pentakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-2H-benzimidazol-3-ium-2-ide);1-(4-methoxybenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-benzimidazol-3-ium-2-ide;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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);pentakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-2H-benzimidazol-3-ium-2-ide);1-(4-methoxybenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-benzimidazol-3-ium-2-ide;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 3054.38 g/mol, XLogP of 24.26, 26 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);pentakis(1-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-2H-benzimidazol-3-ium-2-ide);1-(4-methoxybenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-benzimidazol-3-ium-2-ide;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 158729754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).