bis(1,3-dimethyl-2-phenylimidazol-1-ium) ditetrafluoroborate

C22H26B2F8N4 — CID 139124745

IUPACbis(1,3-dimethyl-2-phenylimidazol-1-ium) ditetrafluoroborate
SMILESCn1cc[n+](C)c1-c1ccccc1.Cn1cc[n+](C)c1-c1ccccc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/2C11H13N2.2BF4/c2*1-12-8-9-13(2)11(12)10-6-4-3-5-7-10;2*2-1(3,4)5/h2*3-9H,1-2H3;;/q2*+1;2*-1
InChIKeyBVEZQEZVRBXYKR-UHFFFAOYSA-N
MW520.09 g/mol
LogP5.63
Rot. Bonds2

About bis(1,3-dimethyl-2-phenylimidazol-1-ium) ditetrafluoroborate

bis(1,3-dimethyl-2-phenylimidazol-1-ium) ditetrafluoroborate (PubChem CID 139124745) has the molecular formula C22H26B2F8N4 and a molecular weight of 520.09 g/mol. Its IUPAC name is bis(1,3-dimethyl-2-phenylimidazol-1-ium) ditetrafluoroborate.

Molecular Properties

Compound Namebis(1,3-dimethyl-2-phenylimidazol-1-ium) ditetrafluoroborate
PubChem CID139124745
Molecular FormulaC22H26B2F8N4
Molecular Weight520.09 g/mol
Exact Mass520.22
IUPAC Namebis(1,3-dimethyl-2-phenylimidazol-1-ium) ditetrafluoroborate
SMILESCn1cc[n+](C)c1-c1ccccc1.Cn1cc[n+](C)c1-c1ccccc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/2C11H13N2.2BF4/c2*1-12-8-9-13(2)11(12)10-6-4-3-5-7-10;2*2-1(3,4)5/h2*3-9H,1-2H3;;/q2*+1;2*-1
InChIKeyBVEZQEZVRBXYKR-UHFFFAOYSA-N
XLogP5.63
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.09
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bis(1,3-dimethyl-2-phenylimidazol-1-ium) ditetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(1,3-dimethyl-2-phenylimidazol-1-ium) ditetrafluoroborate?
The IUPAC name of bis(1,3-dimethyl-2-phenylimidazol-1-ium) ditetrafluoroborate (CID 139124745) is bis(1,3-dimethyl-2-phenylimidazol-1-ium) ditetrafluoroborate.
What is the SMILES notation for bis(1,3-dimethyl-2-phenylimidazol-1-ium) ditetrafluoroborate?
The canonical SMILES for bis(1,3-dimethyl-2-phenylimidazol-1-ium) ditetrafluoroborate is Cn1cc[n+](C)c1-c1ccccc1.Cn1cc[n+](C)c1-c1ccccc1.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of bis(1,3-dimethyl-2-phenylimidazol-1-ium) ditetrafluoroborate?
The InChIKey is BVEZQEZVRBXYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H13N2.2BF4/c2*1-12-8-9-13(2)11(12)10-6-4-3-5-7-10;2*2-1(3,4)5/h2*3-9H,1-2H3;;/q2*+1;2*-1.
What are the key properties of bis(1,3-dimethyl-2-phenylimidazol-1-ium) ditetrafluoroborate?
bis(1,3-dimethyl-2-phenylimidazol-1-ium) ditetrafluoroborate has a molecular weight of 520.09 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dimethyl-2-phenylimidazol-1-ium) ditetrafluoroborate is sourced from PubChem (CID 139124745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).