1,3-diphenylbenzimidazol-3-ium tetrafluoroborate

C19H15BF4N2 — CID 87327223

IUPAC1,3-diphenylbenzimidazol-3-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(-n2c[n+](-c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C19H15N2.BF4/c1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;2-1(3,4)5/h1-15H;/q+1;-1
InChIKeyIKTYCFPPYFHYJU-UHFFFAOYSA-N
MW358.15 g/mol
LogP5.21
Rot. Bonds2

About 1,3-diphenylbenzimidazol-3-ium tetrafluoroborate

1,3-diphenylbenzimidazol-3-ium tetrafluoroborate (PubChem CID 87327223) has the molecular formula C19H15BF4N2 and a molecular weight of 358.15 g/mol. Its IUPAC name is 1,3-diphenylbenzimidazol-3-ium tetrafluoroborate.

Molecular Properties

Compound Name1,3-diphenylbenzimidazol-3-ium tetrafluoroborate
PubChem CID87327223
Molecular FormulaC19H15BF4N2
Molecular Weight358.15 g/mol
Exact Mass358.13
IUPAC Name1,3-diphenylbenzimidazol-3-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(-n2c[n+](-c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C19H15N2.BF4/c1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;2-1(3,4)5/h1-15H;/q+1;-1
InChIKeyIKTYCFPPYFHYJU-UHFFFAOYSA-N
XLogP5.21
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.15
LogP ≤ 55.21
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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Related Compounds

1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium bromide
CID 175964666
1-(3-bromophenyl)-3-phenylbenzimidazol-3-ium;hydrobromide
CID 137422345
1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide
CID 122453509
1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate
CID 86643574
1-benzyl-3-phenylbenzimidazol-1-ium bromide
CID 118323118
1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazol-3-ium ditetrafluoroborate
CID 164517982
1-(4-fluorophenyl)-3-methylbenzimidazol-3-ium
CID 132571997
1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)benzimidazol-3-ium-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-3-ium
CID 102365274
4,5-bis(4-fluorophenyl)-1,3-diphenylimidazol-1-ium
CID 25068459
3,5-bis(3-phenylbenzimidazol-3-ium-1-yl)benzonitrile;3-methyl-1-[3-(3-methylbenzimidazol-3-ium-1-yl)phenyl]benzo[f]benzimidazol-3-ium;1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)-5-phenylphenyl]benzimidazol-1-ium;3-methyl-1-[3-(3-methylimidazo[4,5-b]pyridin-3-ium-1-yl)phenyl]imidazo[4,5-b]pyridin-3-ium
CID 159703994
CID 11079951
CID 11079951
1,3,5-triphenylimidazo[4,5-b]pyrazin-1-ium
CID 140737488

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenylbenzimidazol-3-ium tetrafluoroborate?
The IUPAC name of 1,3-diphenylbenzimidazol-3-ium tetrafluoroborate (CID 87327223) is 1,3-diphenylbenzimidazol-3-ium tetrafluoroborate.
What is the SMILES notation for 1,3-diphenylbenzimidazol-3-ium tetrafluoroborate?
The canonical SMILES for 1,3-diphenylbenzimidazol-3-ium tetrafluoroborate is F[B-](F)(F)F.c1ccc(-n2c[n+](-c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 1,3-diphenylbenzimidazol-3-ium tetrafluoroborate?
The InChIKey is IKTYCFPPYFHYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N2.BF4/c1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;2-1(3,4)5/h1-15H;/q+1;-1.
What are the key properties of 1,3-diphenylbenzimidazol-3-ium tetrafluoroborate?
1,3-diphenylbenzimidazol-3-ium tetrafluoroborate has a molecular weight of 358.15 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenylbenzimidazol-3-ium tetrafluoroborate is sourced from PubChem (CID 87327223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).