Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C₇₈H₅₃F₁₀Ir₅N₁₁O₄-6 — CID 158678687

About Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 158678687) has the molecular formula C₇₈H₅₃F₁₀Ir₅N₁₁O₄-6 and a molecular weight of 2359.42 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

• Compound Name: Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 158678687
• Molecular Formula: C₇₈H₅₃F₁₀Ir₅N₁₁O₄-6
• Molecular Weight: 2359.42 g/mol
• Exact Mass: 2362.23
• IUPAC Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C13H9F3N.C12H10N.2C11H6F2N.C11H8N.C8H4F3N4.2C6H5NO2.5Ir/c1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;2*8-6(9)5-3-1-2-4-7-5;;;;;/h2-7H,1H3;2-7,9H,1H3;2*1-4,6-7H;1-6,8-9H;1-4H;2*1-4H,(H,8,9);;;;;/q6*-1
• InChIKey: IAFDDLDMYCJKSG-UHFFFAOYSA-N
• XLogP: 18.00
• TPSA: 217.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2359.42
LogP ≤ 5	18.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 158678687) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

What is the SMILES notation for Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The canonical SMILES for Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is IAFDDLDMYCJKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N.C12H10N.2C11H6F2N.C11H8N.C8H4F3N4.2C6H5NO2.5Ir/c1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;2*8-6(9)5-3-1-2-4-7-5;;;;;/h2-7H,1H3;2-7,9H,1H3;2*1-4,6-7H;1-6,8-9H;1-4H;2*1-4H,(H,8,9);;;;;/q6*-1;;;;;;;.

What are the key properties of Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 2359.42 g/mol, XLogP of 18.00, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 158678687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158678687 — identifiers, structure, computed properties (public domain)

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