tris(1-ethyl-3-methyl-2H-imidazole);quinoline;tetrafluoroborate

C27H43BF4N7- — CID 174804773

IUPACtris(1-ethyl-3-methyl-2H-imidazole);quinoline;tetrafluoroborate
SMILESCCN1C=CN(C)C1.CCN1C=CN(C)C1.CCN1C=CN(C)C1.F[B-](F)(F)F.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.3C6H12N2.BF4/c1-2-6-9-8(4-1)5-3-7-10-9;3*1-3-8-5-4-7(2)6-8;2-1(3,4)5/h1-7H;3*4-5H,3,6H2,1-2H3;/q;;;;-1
InChIKeySPQZJGGBGWRJOT-UHFFFAOYSA-N
MW552.49 g/mol
LogP5.58
Rot. Bonds3

About tris(1-ethyl-3-methyl-2H-imidazole);quinoline;tetrafluoroborate

tris(1-ethyl-3-methyl-2H-imidazole);quinoline;tetrafluoroborate (PubChem CID 174804773) has the molecular formula C27H43BF4N7- and a molecular weight of 552.49 g/mol. Its IUPAC name is tris(1-ethyl-3-methyl-2H-imidazole);quinoline;tetrafluoroborate.

Molecular Properties

Compound Nametris(1-ethyl-3-methyl-2H-imidazole);quinoline;tetrafluoroborate
PubChem CID174804773
Molecular FormulaC27H43BF4N7-
Molecular Weight552.49 g/mol
Exact Mass552.36
IUPAC Nametris(1-ethyl-3-methyl-2H-imidazole);quinoline;tetrafluoroborate
SMILESCCN1C=CN(C)C1.CCN1C=CN(C)C1.CCN1C=CN(C)C1.F[B-](F)(F)F.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.3C6H12N2.BF4/c1-2-6-9-8(4-1)5-3-7-10-9;3*1-3-8-5-4-7(2)6-8;2-1(3,4)5/h1-7H;3*4-5H,3,6H2,1-2H3;/q;;;;-1
InChIKeySPQZJGGBGWRJOT-UHFFFAOYSA-N
XLogP5.58
TPSA32.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(1-ethyl-3-methyl-2H-imidazole);quinoline;tetrafluoroborate?
The IUPAC name of tris(1-ethyl-3-methyl-2H-imidazole);quinoline;tetrafluoroborate (CID 174804773) is tris(1-ethyl-3-methyl-2H-imidazole);quinoline;tetrafluoroborate.
What is the SMILES notation for tris(1-ethyl-3-methyl-2H-imidazole);quinoline;tetrafluoroborate?
The canonical SMILES for tris(1-ethyl-3-methyl-2H-imidazole);quinoline;tetrafluoroborate is CCN1C=CN(C)C1.CCN1C=CN(C)C1.CCN1C=CN(C)C1.F[B-](F)(F)F.c1ccc2ncccc2c1.
What is the InChIKey of tris(1-ethyl-3-methyl-2H-imidazole);quinoline;tetrafluoroborate?
The InChIKey is SPQZJGGBGWRJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.3C6H12N2.BF4/c1-2-6-9-8(4-1)5-3-7-10-9;3*1-3-8-5-4-7(2)6-8;2-1(3,4)5/h1-7H;3*4-5H,3,6H2,1-2H3;/q;;;;-1.
What are the key properties of tris(1-ethyl-3-methyl-2H-imidazole);quinoline;tetrafluoroborate?
tris(1-ethyl-3-methyl-2H-imidazole);quinoline;tetrafluoroborate has a molecular weight of 552.49 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-ethyl-3-methyl-2H-imidazole);quinoline;tetrafluoroborate is sourced from PubChem (CID 174804773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).