Bis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);iron(2+);oxolane

C₂₆H₁₈F₁₂FeN₄O — CID 139139614

About Bis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);iron(2+);oxolane

Bis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);iron(2+);oxolane (PubChem CID 139139614) has the molecular formula C₂₆H₁₈F₁₂FeN₄O and a molecular weight of 686.28 g/mol. Its IUPAC name is bis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);iron(2+);oxolane.

Molecular Properties

• Compound Name: Bis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);iron(2+);oxolane
• PubChem CID: 139139614
• Molecular Formula: C₂₆H₁₈F₁₂FeN₄O
• Molecular Weight: 686.28 g/mol
• Exact Mass: 686.06
• IUPAC Name: bis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);iron(2+);oxolane
• SMILES: C1CCOC1.FC(F)(F)c1cc(C(F)(F)F)c(-c2ccccn2)[n-]1.FC(F)(F)c1cc(C(F)(F)F)c(-c2ccccn2)[n-]1.[Fe+2]
• InChI: InChI=1S/2C11H5F6N2.C4H8O.Fe/c2*12-10(13,14)6-5-8(11(15,16)17)19-9(6)7-3-1-2-4-18-7;1-2-4-5-3-1;/h2*1-5H;1-4H2;/q2*-1;;+2
• InChIKey: ZHZPTQWUQWUJME-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 63.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.28
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);iron(2+);oxolane?

The IUPAC name of Bis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);iron(2+);oxolane (CID 139139614) is bis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);iron(2+);oxolane.

What is the SMILES notation for Bis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);iron(2+);oxolane?

The canonical SMILES for Bis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);iron(2+);oxolane is C1CCOC1.FC(F)(F)c1cc(C(F)(F)F)c(-c2ccccn2)[n-]1.FC(F)(F)c1cc(C(F)(F)F)c(-c2ccccn2)[n-]1.[Fe+2].

What is the InChIKey of Bis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);iron(2+);oxolane?

The InChIKey is ZHZPTQWUQWUJME-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H5F6N2.C4H8O.Fe/c2*12-10(13,14)6-5-8(11(15,16)17)19-9(6)7-3-1-2-4-18-7;1-2-4-5-3-1;/h2*1-5H;1-4H2;/q2*-1;;+2.

What are the key properties of Bis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);iron(2+);oxolane?

Bis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);iron(2+);oxolane has a molecular weight of 686.28 g/mol, XLogP of 8.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);iron(2+);oxolane is sourced from PubChem (CID 139139614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139139614 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.