2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C111H78F19Ir4N31-12 — CID 157368271

About 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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;octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 157368271) has the molecular formula C111H78F19Ir4N31-12 and a molecular weight of 2975.89 g/mol. Its IUPAC name is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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;octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 157368271
• Molecular Formula: C111H78F19Ir4N31-12
• Molecular Weight: 2975.89 g/mol
• Exact Mass: 2977.53
• IUPAC Name: 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: C[n+]1[c-]n(-c2[c-]cc(F)cc2F)cc1.C[n+]1[c-]n(-c2[c-]cc(F)cc2F)cc1.C[n+]1[c-]n(-c2[c-]cc(F)cc2F)cc1.C[n+]1[c-]n(-c2[c-]cc(F)cc2F)cc1.C[n+]1[c-]n(-c2[c-]cc(F)cc2F)cc1.C[n+]1[c-]n(-c2[c-]cc(F)cc2F)cc1.C[n+]1[c-]n(-c2[c-]cc(F)cc2F)cc1.C[n+]1[c-]n(-c2[c-]cc(F)cc2F)cc1.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1
• InChI: InChI=1S/8C10H7F2N2.C8H4F3N4.C8H7N4.C8H6N3.C7H5N4.4Ir/c8*1-13-4-5-14(7-13)10-3-2-8(11)6-9(10)12;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;1-2-5-9-7(3-1)8-4-6-10-11-8;1-2-4-8-6(3-1)7-5-9-11-10-7;;;;/h8*2,4-6H,1H3;1-4H;2-5H,1H3;1-6H;1-5H;;;;/q12*-1
• InChIKey: BDURBTPKZKBFDS-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 268.67 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2975.89
LogP ≤ 5	13.35
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;octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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;octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 157368271) is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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;octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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;octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is C[n+]1[c-]n(-c2[c-]cc(F)cc2F)cc1.C[n+]1[c-]n(-c2[c-]cc(F)cc2F)cc1.C[n+]1[c-]n(-c2[c-]cc(F)cc2F)cc1.C[n+]1[c-]n(-c2[c-]cc(F)cc2F)cc1.C[n+]1[c-]n(-c2[c-]cc(F)cc2F)cc1.C[n+]1[c-]n(-c2[c-]cc(F)cc2F)cc1.C[n+]1[c-]n(-c2[c-]cc(F)cc2F)cc1.C[n+]1[c-]n(-c2[c-]cc(F)cc2F)cc1.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[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;octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is BDURBTPKZKBFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/8C10H7F2N2.C8H4F3N4.C8H7N4.C8H6N3.C7H5N4.4Ir/c8*1-13-4-5-14(7-13)10-3-2-8(11)6-9(10)12;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;1-2-5-9-7(3-1)8-4-6-10-11-8;1-2-4-8-6(3-1)7-5-9-11-10-7;;;;/h8*2,4-6H,1H3;1-4H;2-5H,1H3;1-6H;1-5H;;;;/q12*-1;;;;.

What are the key properties of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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;octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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 2975.89 g/mol, XLogP of 13.35, 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;octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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 157368271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).