1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate

C21H25BF4N2 — CID 15535038

IUPAC1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate
SMILESCc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C21H25N2.BF4/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2-1(3,4)5/h7-13H,1-6H3;/q+1;-1
InChIKeyVMNIOVNFFKZSAL-UHFFFAOYSA-N
MW392.25 g/mol
LogP5.90
Rot. Bonds2

About 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate

1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate (PubChem CID 15535038) has the molecular formula C21H25BF4N2 and a molecular weight of 392.25 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate
PubChem CID15535038
Molecular FormulaC21H25BF4N2
Molecular Weight392.25 g/mol
Exact Mass392.20
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate
SMILESCc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C21H25N2.BF4/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2-1(3,4)5/h7-13H,1-6H3;/q+1;-1
InChIKeyVMNIOVNFFKZSAL-UHFFFAOYSA-N
XLogP5.90
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.25
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate (CID 15535038) is 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate is Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2)c(C)c1.F[B-](F)(F)F.
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate?
The InChIKey is VMNIOVNFFKZSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2.BF4/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2-1(3,4)5/h7-13H,1-6H3;/q+1;-1.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate?
1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate has a molecular weight of 392.25 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 15535038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).