tris(1-butyl-3-methylimidazol-3-ium);cyano(fluoro)borinate

C27H45B3F3N9O3 — CID 173091224

IUPACtris(1-butyl-3-methylimidazol-3-ium);cyano(fluoro)borinate
SMILESCCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.N#CB([O-])F.N#CB([O-])F.N#CB([O-])F
InChIInChI=1S/3C8H15N2.3CBFNO/c3*1-3-4-5-10-7-6-9(2)8-10;3*3-2(5)1-4/h3*6-8H,3-5H2,1-2H3;;;/q3*+1;3*-1
InChIKeyTXYZRZONQLQGPF-UHFFFAOYSA-N
MW633.15 g/mol
LogP-0.06
Rot. Bonds9

About tris(1-butyl-3-methylimidazol-3-ium);cyano(fluoro)borinate

tris(1-butyl-3-methylimidazol-3-ium);cyano(fluoro)borinate (PubChem CID 173091224) has the molecular formula C27H45B3F3N9O3 and a molecular weight of 633.15 g/mol. Its IUPAC name is tris(1-butyl-3-methylimidazol-3-ium);cyano(fluoro)borinate.

Molecular Properties

Compound Nametris(1-butyl-3-methylimidazol-3-ium);cyano(fluoro)borinate
PubChem CID173091224
Molecular FormulaC27H45B3F3N9O3
Molecular Weight633.15 g/mol
Exact Mass633.39
IUPAC Nametris(1-butyl-3-methylimidazol-3-ium);cyano(fluoro)borinate
SMILESCCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.N#CB([O-])F.N#CB([O-])F.N#CB([O-])F
InChIInChI=1S/3C8H15N2.3CBFNO/c3*1-3-4-5-10-7-6-9(2)8-10;3*3-2(5)1-4/h3*6-8H,3-5H2,1-2H3;;;/q3*+1;3*-1
InChIKeyTXYZRZONQLQGPF-UHFFFAOYSA-N
XLogP-0.06
TPSA166.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.15
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

octakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile)
CID 173015539
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-butyl-3-methylimidazol-3-ium;tetracyanoboranuide
CID 87139209
heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride
CID 175093615
tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate
CID 175247115
1-butyl-3-methylimidazol-3-ium;chloroplatinum
CID 175008486
1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
CID 11245926
docosakis(1-butyl-3-methylimidazol-3-ium);undecakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 142702508
1-decyl-3-methylimidazol-3-ium thiocyanate
CID 23105183
1-butyl-3-methylimidazol-3-ium;ethanol;hexafluorophosphate
CID 175105794
1-butyl-3-methylimidazol-3-ium;dihydrogen phosphite
CID 87096076
1-butyl-3-methylimidazolium hexachlorophosphate
CID 139239305

Frequently Asked Questions

What is the IUPAC name of tris(1-butyl-3-methylimidazol-3-ium);cyano(fluoro)borinate?
The IUPAC name of tris(1-butyl-3-methylimidazol-3-ium);cyano(fluoro)borinate (CID 173091224) is tris(1-butyl-3-methylimidazol-3-ium);cyano(fluoro)borinate.
What is the SMILES notation for tris(1-butyl-3-methylimidazol-3-ium);cyano(fluoro)borinate?
The canonical SMILES for tris(1-butyl-3-methylimidazol-3-ium);cyano(fluoro)borinate is CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.N#CB([O-])F.N#CB([O-])F.N#CB([O-])F.
What is the InChIKey of tris(1-butyl-3-methylimidazol-3-ium);cyano(fluoro)borinate?
The InChIKey is TXYZRZONQLQGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H15N2.3CBFNO/c3*1-3-4-5-10-7-6-9(2)8-10;3*3-2(5)1-4/h3*6-8H,3-5H2,1-2H3;;;/q3*+1;3*-1.
What are the key properties of tris(1-butyl-3-methylimidazol-3-ium);cyano(fluoro)borinate?
tris(1-butyl-3-methylimidazol-3-ium);cyano(fluoro)borinate has a molecular weight of 633.15 g/mol, XLogP of -0.06, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-butyl-3-methylimidazol-3-ium);cyano(fluoro)borinate is sourced from PubChem (CID 173091224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).