pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(iridium);2-pyrazol-2-id-3-ylpyrazine;2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-yl-1,3-thiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C95H60F13Ir5N21S-10 — CID 161118654

About pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(iridium);2-pyrazol-2-id-3-ylpyrazine;2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-yl-1,3-thiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(iridium);2-pyrazol-2-id-3-ylpyrazine;2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-yl-1,3-thiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 161118654) has the molecular formula C95H60F13Ir5N21S-10 and a molecular weight of 2735.80 g/mol. Its IUPAC name is pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(iridium);2-pyrazol-2-id-3-ylpyrazine;2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-yl-1,3-thiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(iridium);2-pyrazol-2-id-3-ylpyrazine;2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-yl-1,3-thiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 161118654
• Molecular Formula: C95H60F13Ir5N21S-10
• Molecular Weight: 2735.80 g/mol
• Exact Mass: 2738.31
• IUPAC Name: pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(iridium);2-pyrazol-2-id-3-ylpyrazine;2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-yl-1,3-thiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: Cc1nc(-c2ccccn2)[n-]c1C.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].c1cc(-c2nccs2)[n-]n1.c1ccc(-c2ccn[n-]2)nc1.c1cnc(-c2ccn[n-]2)cn1
• InChI: InChI=1S/5C11H6F2N.C10H10N3.C9H5F3N3.C8H6N3.C7H5N4.C6H4N3S.5Ir/c5*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-7-8(2)13-10(12-7)9-5-3-4-6-11-9;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;1-2-10-11-6(1)7-5-8-3-4-9-7;1-2-8-9-5(1)6-7-3-4-10-6;;;;;/h5*1-4,6-7H;3-6H,1-2H3;1-5H;1-6H;1-5H;1-4H;;;;;/q10*-1
• InChIKey: GPGHRQNEFLBTSH-UHFFFAOYSA-N
• XLogP: 20.72
• TPSA: 276.74 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2735.80
LogP ≤ 5	20.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(iridium);2-pyrazol-2-id-3-ylpyrazine;2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-yl-1,3-thiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(iridium);2-pyrazol-2-id-3-ylpyrazine;2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-yl-1,3-thiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 161118654) is pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(iridium);2-pyrazol-2-id-3-ylpyrazine;2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-yl-1,3-thiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

What is the SMILES notation for pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(iridium);2-pyrazol-2-id-3-ylpyrazine;2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-yl-1,3-thiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(iridium);2-pyrazol-2-id-3-ylpyrazine;2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-yl-1,3-thiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is Cc1nc(-c2ccccn2)[n-]c1C.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].c1cc(-c2nccs2)[n-]n1.c1ccc(-c2ccn[n-]2)nc1.c1cnc(-c2ccn[n-]2)cn1.

What is the InChIKey of pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(iridium);2-pyrazol-2-id-3-ylpyrazine;2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-yl-1,3-thiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is GPGHRQNEFLBTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/5C11H6F2N.C10H10N3.C9H5F3N3.C8H6N3.C7H5N4.C6H4N3S.5Ir/c5*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-7-8(2)13-10(12-7)9-5-3-4-6-11-9;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;1-2-10-11-6(1)7-5-8-3-4-9-7;1-2-8-9-5(1)6-7-3-4-10-6;;;;;/h5*1-4,6-7H;3-6H,1-2H3;1-5H;1-6H;1-5H;1-4H;;;;;/q10*-1;;;;;.

What are the key properties of pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(iridium);2-pyrazol-2-id-3-ylpyrazine;2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-yl-1,3-thiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(iridium);2-pyrazol-2-id-3-ylpyrazine;2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-yl-1,3-thiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 2735.80 g/mol, XLogP of 20.72, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(iridium);2-pyrazol-2-id-3-ylpyrazine;2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-yl-1,3-thiazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 161118654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).