1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazol-3-ium ditetrafluoroborate

C20H19B2F8N3 — CID 164517982

IUPAC1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazol-3-ium ditetrafluoroborate
SMILESCn1c(-c2cc[n+](-c3ccccc3)cc2)[n+](C)c2ccccc21.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C20H19N3.2BF4/c1-21-18-10-6-7-11-19(18)22(2)20(21)16-12-14-23(15-13-16)17-8-4-3-5-9-17;2*2-1(3,4)5/h3-15H,1-2H3;;/q+2;2*-1
InChIKeyDAQFDVSPEPNUCC-UHFFFAOYSA-N
MW475.00 g/mol
LogP5.55
Rot. Bonds2

About 1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazol-3-ium ditetrafluoroborate

1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazol-3-ium ditetrafluoroborate (PubChem CID 164517982) has the molecular formula C20H19B2F8N3 and a molecular weight of 475.00 g/mol. Its IUPAC name is 1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazol-3-ium ditetrafluoroborate.

Molecular Properties

Compound Name1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazol-3-ium ditetrafluoroborate
PubChem CID164517982
Molecular FormulaC20H19B2F8N3
Molecular Weight475.00 g/mol
Exact Mass475.16
IUPAC Name1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazol-3-ium ditetrafluoroborate
SMILESCn1c(-c2cc[n+](-c3ccccc3)cc2)[n+](C)c2ccccc21.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C20H19N3.2BF4/c1-21-18-10-6-7-11-19(18)22(2)20(21)16-12-14-23(15-13-16)17-8-4-3-5-9-17;2*2-1(3,4)5/h3-15H,1-2H3;;/q+2;2*-1
InChIKeyDAQFDVSPEPNUCC-UHFFFAOYSA-N
XLogP5.55
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.00
LogP ≤ 55.55
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-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazol-3-ium ditetrafluoroborate?
The IUPAC name of 1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazol-3-ium ditetrafluoroborate (CID 164517982) is 1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazol-3-ium ditetrafluoroborate.
What is the SMILES notation for 1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazol-3-ium ditetrafluoroborate?
The canonical SMILES for 1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazol-3-ium ditetrafluoroborate is Cn1c(-c2cc[n+](-c3ccccc3)cc2)[n+](C)c2ccccc21.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazol-3-ium ditetrafluoroborate?
The InChIKey is DAQFDVSPEPNUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3.2BF4/c1-21-18-10-6-7-11-19(18)22(2)20(21)16-12-14-23(15-13-16)17-8-4-3-5-9-17;2*2-1(3,4)5/h3-15H,1-2H3;;/q+2;2*-1.
What are the key properties of 1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazol-3-ium ditetrafluoroborate?
1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazol-3-ium ditetrafluoroborate has a molecular weight of 475.00 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazol-3-ium ditetrafluoroborate is sourced from PubChem (CID 164517982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).