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

C22H11F8IrN3-2 — CID 20807181

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

2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium (PubChem CID 20807181) has the molecular formula C22H11F8IrN3-2 and a molecular weight of 661.55 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)pyridine;iridium.

Molecular Properties

• Compound Name: 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium
• PubChem CID: 20807181
• Molecular Formula: C22H11F8IrN3-2
• Molecular Weight: 661.55 g/mol
• Exact Mass: 662.05
• IUPAC Name: 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium
• SMILES: FC(F)(F)c1c[n-]c(-c2ccccn2)c1C(F)(F)F.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
• InChI: InChI=1S/C11H5F6N2.C11H6F2N.Ir/c12-10(13,14)6-5-19-9(8(6)11(15,16)17)7-3-1-2-4-18-7;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-5H;1-4,6-7H;/q2*-1
• InChIKey: VVOFIFHWDPUVEA-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 39.88 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.55
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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)pyridine;iridium?

The IUPAC name of 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium (CID 20807181) is 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;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)pyridine;iridium?

The canonical SMILES for 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium is FC(F)(F)c1c[n-]c(-c2ccccn2)c1C(F)(F)F.Fc1c[c-]c(-c2ccccn2)c(F)c1.[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)pyridine;iridium?

The InChIKey is VVOFIFHWDPUVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6N2.C11H6F2N.Ir/c12-10(13,14)6-5-19-9(8(6)11(15,16)17)7-3-1-2-4-18-7;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-5H;1-4,6-7H;/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)pyridine;iridium?

2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 661.55 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 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)pyridine;iridium is sourced from PubChem (CID 20807181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).