dodecakis(1-ethyl-2-fluoropyridin-1-ium);tetraborate

C84H108B4F12N12O12 — CID 175130876

IUPACdodecakis(1-ethyl-2-fluoropyridin-1-ium);tetraborate
SMILESCC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/12C7H9FN.4BO3/c12*1-2-9-6-4-3-5-7(9)8;4*2-1(3)4/h12*3-6H,2H2,1H3;;;;/q12*+1;4*-3
InChIKeyWQSJMXAGBKIQTP-UHFFFAOYSA-N
MW1749.08 g/mol
LogP-2.19
Rot. Bonds12

About dodecakis(1-ethyl-2-fluoropyridin-1-ium);tetraborate

dodecakis(1-ethyl-2-fluoropyridin-1-ium);tetraborate (PubChem CID 175130876) has the molecular formula C84H108B4F12N12O12 and a molecular weight of 1749.08 g/mol. Its IUPAC name is dodecakis(1-ethyl-2-fluoropyridin-1-ium);tetraborate.

Molecular Properties

Compound Namedodecakis(1-ethyl-2-fluoropyridin-1-ium);tetraborate
PubChem CID175130876
Molecular FormulaC84H108B4F12N12O12
Molecular Weight1749.08 g/mol
Exact Mass1748.84
IUPAC Namedodecakis(1-ethyl-2-fluoropyridin-1-ium);tetraborate
SMILESCC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/12C7H9FN.4BO3/c12*1-2-9-6-4-3-5-7(9)8;4*2-1(3)4/h12*3-6H,2H2,1H3;;;;/q12*+1;4*-3
InChIKeyWQSJMXAGBKIQTP-UHFFFAOYSA-N
XLogP-2.19
TPSA323.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001749.08
LogP ≤ 5-2.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethane;1-ethyl-2,4-difluoropyridin-1-ium
CID 169211117
1-ethyl-2-[(1S)-1,2,2,2-tetrafluoroethyl]pyridin-1-ium
CID 2308707
1-ethyl-2-(1,2,2,2-tetrafluoroethyl)pyridin-1-ium chloride
CID 42917288
1-ethyl-7-fluoroquinolin-1-ium
CID 44723590
1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyridin-1-ium
CID 87371946
1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyridin-1-ium
CID 87371913
2-decyl-1-ethylpyridin-1-ium
CID 86100946
1-benzyl-2-fluoropyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139732504
(E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide
CID 10852012
2-methyl-1-[2-(propyldisulfanyl)ethyl]pyridin-1-ium
CID 89468140
(E)-1-ethyl-N-(1-ethylpyridin-1-ium-2-yl)pyridin-2-imine
CID 5417857
1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium
CID 6140494

Frequently Asked Questions

What is the IUPAC name of dodecakis(1-ethyl-2-fluoropyridin-1-ium);tetraborate?
The IUPAC name of dodecakis(1-ethyl-2-fluoropyridin-1-ium);tetraborate (CID 175130876) is dodecakis(1-ethyl-2-fluoropyridin-1-ium);tetraborate.
What is the SMILES notation for dodecakis(1-ethyl-2-fluoropyridin-1-ium);tetraborate?
The canonical SMILES for dodecakis(1-ethyl-2-fluoropyridin-1-ium);tetraborate is CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].
What is the InChIKey of dodecakis(1-ethyl-2-fluoropyridin-1-ium);tetraborate?
The InChIKey is WQSJMXAGBKIQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/12C7H9FN.4BO3/c12*1-2-9-6-4-3-5-7(9)8;4*2-1(3)4/h12*3-6H,2H2,1H3;;;;/q12*+1;4*-3.
What are the key properties of dodecakis(1-ethyl-2-fluoropyridin-1-ium);tetraborate?
dodecakis(1-ethyl-2-fluoropyridin-1-ium);tetraborate has a molecular weight of 1749.08 g/mol, XLogP of -2.19, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dodecakis(1-ethyl-2-fluoropyridin-1-ium);tetraborate is sourced from PubChem (CID 175130876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).