2,6-bis(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylphenyl)pyridine);tris(iridium);iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine

C118H86F9Ir4N22O4-4 — CID 161030458

About 2,6-bis(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylphenyl)pyridine);tris(iridium);iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine

2,6-bis(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylphenyl)pyridine);tris(iridium);iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine (PubChem CID 161030458) has the molecular formula C118H86F9Ir4N22O4-4 and a molecular weight of 2815.99 g/mol. Its IUPAC name is 2,6-bis(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylphenyl)pyridine);tris(iridium);iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine.

Molecular Properties

• Compound Name: 2,6-bis(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylphenyl)pyridine);tris(iridium);iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
• PubChem CID: 161030458
• Molecular Formula: C118H86F9Ir4N22O4-4
• Molecular Weight: 2815.99 g/mol
• Exact Mass: 2817.56
• IUPAC Name: 2,6-bis(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylphenyl)pyridine);tris(iridium);iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
• SMILES: CC(C)(C)c1n[n-]c(-c2cccc(-c3nc(C(C)(C)C)n[n-]3)n2)n1.Cc1cc(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)[n-]n1.Fc1cc(F)c(-c2ccccn2)cc1-c1ccccn1.Fc1cc(F)c(-c2ccccn2)cc1-c1ccccn1.Fc1cc(F)c(-c2ccccn2)cc1-c1ccccn1.O=C(O)c1cccc(C(=O)O)n1.[Ir+3].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)cccc1-c1ccccn1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1
• InChI: InChI=1S/C17H21N7.C17H11N.3C16H10F2N2.C16H11N2.C13H8F3N5.C7H5NO4.4Ir/c1-16(2,3)14-19-12(21-23-14)10-8-7-9-11(18-10)13-20-15(24-22-13)17(4,5)6;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;3*17-13-10-14(18)12(16-6-2-4-8-20-16)9-11(13)15-5-1-3-7-19-15;1-3-10-17-15(8-1)13-6-5-7-14(12-13)16-9-2-4-11-18-16;1-7-5-10(19-18-7)8-3-2-4-9(17-8)11-6-12(21-20-11)13(14,15)16;9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h7-9H,1-6H3;1-7,9-12H;3*1-10H;1-11H;2-6H,1H3;1-3H,(H,9,10)(H,11,12);;;;/q2*-2;;;;-1;-2;;;;;+3
• InChIKey: XWBZMIOTWMJVBE-UHFFFAOYSA-N
• XLogP: 25.31
• TPSA: 363.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2815.99
LogP ≤ 5	25.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylphenyl)pyridine);tris(iridium);iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine?

The IUPAC name of 2,6-bis(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylphenyl)pyridine);tris(iridium);iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine (CID 161030458) is 2,6-bis(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylphenyl)pyridine);tris(iridium);iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine.

What is the SMILES notation for 2,6-bis(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylphenyl)pyridine);tris(iridium);iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine?

The canonical SMILES for 2,6-bis(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylphenyl)pyridine);tris(iridium);iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine is CC(C)(C)c1n[n-]c(-c2cccc(-c3nc(C(C)(C)C)n[n-]3)n2)n1.Cc1cc(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)[n-]n1.Fc1cc(F)c(-c2ccccn2)cc1-c1ccccn1.Fc1cc(F)c(-c2ccccn2)cc1-c1ccccn1.Fc1cc(F)c(-c2ccccn2)cc1-c1ccccn1.O=C(O)c1cccc(C(=O)O)n1.[Ir+3].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)cccc1-c1ccccn1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.

What is the InChIKey of 2,6-bis(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylphenyl)pyridine);tris(iridium);iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine?

The InChIKey is XWBZMIOTWMJVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7.C17H11N.3C16H10F2N2.C16H11N2.C13H8F3N5.C7H5NO4.4Ir/c1-16(2,3)14-19-12(21-23-14)10-8-7-9-11(18-10)13-20-15(24-22-13)17(4,5)6;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;3*17-13-10-14(18)12(16-6-2-4-8-20-16)9-11(13)15-5-1-3-7-19-15;1-3-10-17-15(8-1)13-6-5-7-14(12-13)16-9-2-4-11-18-16;1-7-5-10(19-18-7)8-3-2-4-9(17-8)11-6-12(21-20-11)13(14,15)16;9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h7-9H,1-6H3;1-7,9-12H;3*1-10H;1-11H;2-6H,1H3;1-3H,(H,9,10)(H,11,12);;;;/q2*-2;;;;-1;-2;;;;;+3.

What are the key properties of 2,6-bis(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylphenyl)pyridine);tris(iridium);iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine?

2,6-bis(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylphenyl)pyridine);tris(iridium);iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine has a molecular weight of 2815.99 g/mol, XLogP of 25.31, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylphenyl)pyridine);tris(iridium);iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine is sourced from PubChem (CID 161030458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).