2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(1,4,5-trimethyl-3-(3-methylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide);hexakis(1,4,5-trimethyl-3-[3-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazol-1-ium-2-ide)

C134H122F21Ir4N31-12 — CID 159978635

About 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(1,4,5-trimethyl-3-(3-methylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide);hexakis(1,4,5-trimethyl-3-[3-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazol-1-ium-2-ide)

2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(1,4,5-trimethyl-3-(3-methylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide);hexakis(1,4,5-trimethyl-3-[3-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazol-1-ium-2-ide) (PubChem CID 159978635) has the molecular formula C134H122F21Ir4N31-12 and a molecular weight of 3334.49 g/mol. Its IUPAC name is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(1,4,5-trimethyl-3-(3-methylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide);hexakis(1,4,5-trimethyl-3-[3-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazol-1-ium-2-ide).

Molecular Properties

• Compound Name: 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(1,4,5-trimethyl-3-(3-methylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide);hexakis(1,4,5-trimethyl-3-[3-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazol-1-ium-2-ide)
• PubChem CID: 159978635
• Molecular Formula: C134H122F21Ir4N31-12
• Molecular Weight: 3334.49 g/mol
• Exact Mass: 3335.87
• IUPAC Name: 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(1,4,5-trimethyl-3-(3-methylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide);hexakis(1,4,5-trimethyl-3-[3-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazol-1-ium-2-ide)
• SMILES: Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc(C(F)(F)F)c1.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc(C(F)(F)F)c1.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc(C(F)(F)F)c1.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc(C(F)(F)F)c1.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc(C(F)(F)F)c1.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc(C(F)(F)F)c1.Cc1cc[c-]c(-n2[c-][n+](C)c(C)c2C)c1.Cc1cc[c-]c(-n2[c-][n+](C)c(C)c2C)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1
• InChI: InChI=1S/6C13H12F3N2.2C13H15N2.C9H5F3N3.C8H6N3.C7H5N4.C6H4N5.4Ir/c6*1-9-10(2)18(8-17(9)3)12-6-4-5-11(7-12)13(14,15)16;2*1-10-6-5-7-13(8-10)15-9-14(4)11(2)12(15)3;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;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;1-2-4-7-5(3-1)6-8-10-11-9-6;;;;/h6*4-5,7H,1-3H3;2*5-6,8H,1-4H3;1-5H;1-6H;1-5H;1-4H;;;;/q12*-1
• InChIKey: BZIPLPFMWFDUAL-UHFFFAOYSA-N
• XLogP: 22.48
• TPSA: 268.67 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3334.49
LogP ≤ 5	22.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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;tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(1,4,5-trimethyl-3-(3-methylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide);hexakis(1,4,5-trimethyl-3-[3-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazol-1-ium-2-ide)?

The IUPAC name of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(1,4,5-trimethyl-3-(3-methylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide);hexakis(1,4,5-trimethyl-3-[3-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazol-1-ium-2-ide) (CID 159978635) is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(1,4,5-trimethyl-3-(3-methylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide);hexakis(1,4,5-trimethyl-3-[3-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazol-1-ium-2-ide).

What is the SMILES notation for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(1,4,5-trimethyl-3-(3-methylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide);hexakis(1,4,5-trimethyl-3-[3-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazol-1-ium-2-ide)?

The canonical SMILES for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(1,4,5-trimethyl-3-(3-methylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide);hexakis(1,4,5-trimethyl-3-[3-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazol-1-ium-2-ide) is Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc(C(F)(F)F)c1.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc(C(F)(F)F)c1.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc(C(F)(F)F)c1.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc(C(F)(F)F)c1.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc(C(F)(F)F)c1.Cc1c(C)[n+](C)[c-]n1-c1[c-]ccc(C(F)(F)F)c1.Cc1cc[c-]c(-n2[c-][n+](C)c(C)c2C)c1.Cc1cc[c-]c(-n2[c-][n+](C)c(C)c2C)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1.

What is the InChIKey of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(1,4,5-trimethyl-3-(3-methylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide);hexakis(1,4,5-trimethyl-3-[3-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazol-1-ium-2-ide)?

The InChIKey is BZIPLPFMWFDUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/6C13H12F3N2.2C13H15N2.C9H5F3N3.C8H6N3.C7H5N4.C6H4N5.4Ir/c6*1-9-10(2)18(8-17(9)3)12-6-4-5-11(7-12)13(14,15)16;2*1-10-6-5-7-13(8-10)15-9-14(4)11(2)12(15)3;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;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;1-2-4-7-5(3-1)6-8-10-11-9-6;;;;/h6*4-5,7H,1-3H3;2*5-6,8H,1-4H3;1-5H;1-6H;1-5H;1-4H;;;;/q12*-1;;;;.

What are the key properties of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(1,4,5-trimethyl-3-(3-methylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide);hexakis(1,4,5-trimethyl-3-[3-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazol-1-ium-2-ide)?

2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(1,4,5-trimethyl-3-(3-methylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide);hexakis(1,4,5-trimethyl-3-[3-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazol-1-ium-2-ide) has a molecular weight of 3334.49 g/mol, XLogP of 22.48, 12 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(1,4,5-trimethyl-3-(3-methylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide);hexakis(1,4,5-trimethyl-3-[3-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazol-1-ium-2-ide) is sourced from PubChem (CID 159978635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).