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

C26H18F12FeN4O — CID 139139614

IUPACbis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);iron(2+);oxolane
SMILESC1CCOC1.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]
InChIInChI=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
InChIKeyZHZPTQWUQWUJME-UHFFFAOYSA-N
MW686.28 g/mol
LogP8.28
Rot. Bonds2

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 Namebis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);iron(2+);oxolane
PubChem CID139139614
Molecular FormulaC26H18F12FeN4O
Molecular Weight686.28 g/mol
Exact Mass686.06
IUPAC Namebis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);iron(2+);oxolane
SMILESC1CCOC1.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]
InChIInChI=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
InChIKeyZHZPTQWUQWUJME-UHFFFAOYSA-N
XLogP8.28
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.28
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);platinum(2+)
CID 139127932
Bis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);nickel(2+);oxolane
CID 139139981
tetrakis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);tetrakis(palladium(2+))
CID 139180942
2-[3,4-Bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium
CID 20807181
Bis(2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);2-pyridin-2-ylpyridine;ruthenium(2+)
CID 58510471
Iridium;4-(trifluoromethyl)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]pyrrol-1-id-2-yl]pyridine;tricyanide
CID 58672260
Methanone;bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+)
CID 58788798
Platinum(2+);2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]-6-[2-[6-[4-(trifluoromethyl)pyrrol-1-id-2-yl]-2-pyridinyl]propan-2-yl]pyridine
CID 58831065
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 59729586
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 59729592
Platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine
CID 140635950
2-(3-Fluoropyrazol-1-id-5-yl)-4-methylpyridine;methanone;4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;osmium(4+)
CID 145785774

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).