2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;pentakis(iridium);bis(2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine)

C108H65F30Ir5N18O5-9 — CID 159833926

About 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;pentakis(iridium);bis(2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine)

2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;pentakis(iridium);bis(2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine) (PubChem CID 159833926) has the molecular formula C108H65F30Ir5N18O5-9 and a molecular weight of 3225.85 g/mol. Its IUPAC name is 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;pentakis(iridium);bis(2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine).

Molecular Properties

• Compound Name: 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;pentakis(iridium);bis(2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine)
• PubChem CID: 159833926
• Molecular Formula: C108H65F30Ir5N18O5-9
• Molecular Weight: 3225.85 g/mol
• Exact Mass: 3228.31
• IUPAC Name: 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;pentakis(iridium);bis(2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine)
• SMILES: COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1c[n-]c(-c2ccccn2)c1C(F)(F)F.FC(F)(F)c1cc(-c2ccccn2)[n-][n+]1C(F)(F)F.FC(F)(F)c1ncc(-c2ccccn2)[n-]1.FC(F)(F)c1ncc(-c2ccccn2)[n-]1.Fc1c[n-]c(-c2ccccn2)c1F.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/5C12H8F2NO.C11H5F6N2.C10H5F6N3.2C9H5F3N3.C9H5F2N2.5Ir/c5*1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;12-10(13,14)6-5-19-9(8(6)11(15,16)17)7-3-1-2-4-18-7;11-9(12,13)8-5-7(6-3-1-2-4-17-6)18-19(8)10(14,15)16;2*10-9(11,12)8-14-5-7(15-8)6-3-1-2-4-13-6;10-6-5-13-9(8(6)11)7-3-1-2-4-12-7;;;;;/h5*2,4-7H,1H3;2*1-5H;2*1-5H;1-5H;;;;;/q6*-1;;3*-1
• InChIKey: KBTSXXNYSGGBSP-UHFFFAOYSA-N
• XLogP: 26.62
• TPSA: 275.21 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3225.85
LogP ≤ 5	26.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;pentakis(iridium);bis(2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine)?

The IUPAC name of 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;pentakis(iridium);bis(2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine) (CID 159833926) is 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;pentakis(iridium);bis(2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine).

What is the SMILES notation for 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;pentakis(iridium);bis(2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine)?

The canonical SMILES for 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;pentakis(iridium);bis(2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine) is COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1c[n-]c(-c2ccccn2)c1C(F)(F)F.FC(F)(F)c1cc(-c2ccccn2)[n-][n+]1C(F)(F)F.FC(F)(F)c1ncc(-c2ccccn2)[n-]1.FC(F)(F)c1ncc(-c2ccccn2)[n-]1.Fc1c[n-]c(-c2ccccn2)c1F.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;pentakis(iridium);bis(2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine)?

The InChIKey is KBTSXXNYSGGBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/5C12H8F2NO.C11H5F6N2.C10H5F6N3.2C9H5F3N3.C9H5F2N2.5Ir/c5*1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;12-10(13,14)6-5-19-9(8(6)11(15,16)17)7-3-1-2-4-18-7;11-9(12,13)8-5-7(6-3-1-2-4-17-6)18-19(8)10(14,15)16;2*10-9(11,12)8-14-5-7(15-8)6-3-1-2-4-13-6;10-6-5-13-9(8(6)11)7-3-1-2-4-12-7;;;;;/h5*2,4-7H,1H3;2*1-5H;2*1-5H;1-5H;;;;;/q6*-1;;3*-1;;;;;.

What are the key properties of 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;pentakis(iridium);bis(2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine)?

2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;pentakis(iridium);bis(2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine) has a molecular weight of 3225.85 g/mol, XLogP of 26.62, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;pentakis(iridium);bis(2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine) is sourced from PubChem (CID 159833926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).