2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium

C23H13F8IrN3O-2 — CID 20807361

About 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium

2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium (PubChem CID 20807361) has the molecular formula C23H13F8IrN3O-2 and a molecular weight of 691.58 g/mol. Its IUPAC name is 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium.

Molecular Properties

• Compound Name: 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
• PubChem CID: 20807361
• Molecular Formula: C23H13F8IrN3O-2
• Molecular Weight: 691.58 g/mol
• Exact Mass: 692.06
• IUPAC Name: 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
• SMILES: COc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1c[n-]c(-c2ccccn2)c1C(F)(F)F.[Ir]
• InChI: InChI=1S/C12H8F2NO.C11H5F6N2.Ir/c1-16-9-4-5-15-12(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;/h2,4-7H,1H3;1-5H;/q2*-1
• InChIKey: NFGUGPKGGSFZOM-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 49.11 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.58
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium?

The IUPAC name of 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium (CID 20807361) is 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium.

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

The canonical SMILES for 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium is COc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1c[n-]c(-c2ccccn2)c1C(F)(F)F.[Ir].

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

The InChIKey is NFGUGPKGGSFZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2NO.C11H5F6N2.Ir/c1-16-9-4-5-15-12(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;/h2,4-7H,1H3;1-5H;/q2*-1;.

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

2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium has a molecular weight of 691.58 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium is sourced from PubChem (CID 20807361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).