1-benzyl-2,4-diphenyl-6-[(E)-2-pyridin-4-ylethenyl]pyridin-1-ium tetrafluoroborate

C31H25BF4N2 — CID 44888382

IUPAC1-benzyl-2,4-diphenyl-6-[(E)-2-pyridin-4-ylethenyl]pyridin-1-ium tetrafluoroborate
SMILESC(=C/c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccccc1)\c1ccncc1.F[B-](F)(F)F
InChIInChI=1S/C31H25N2.BF4/c1-4-10-26(11-5-1)24-33-30(17-16-25-18-20-32-21-19-25)22-29(27-12-6-2-7-13-27)23-31(33)28-14-8-3-9-15-28;2-1(3,4)5/h1-23H,24H2;/q+1;-1/b17-16+;
InChIKeyRKVOLQYZSRLSAU-CMBBICFISA-N
MW512.36 g/mol
LogP8.22
Rot. Bonds6

About 1-benzyl-2,4-diphenyl-6-[(E)-2-pyridin-4-ylethenyl]pyridin-1-ium tetrafluoroborate

1-benzyl-2,4-diphenyl-6-[(E)-2-pyridin-4-ylethenyl]pyridin-1-ium tetrafluoroborate (PubChem CID 44888382) has the molecular formula C31H25BF4N2 and a molecular weight of 512.36 g/mol. Its IUPAC name is 1-benzyl-2,4-diphenyl-6-[(E)-2-pyridin-4-ylethenyl]pyridin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-benzyl-2,4-diphenyl-6-[(E)-2-pyridin-4-ylethenyl]pyridin-1-ium tetrafluoroborate
PubChem CID44888382
Molecular FormulaC31H25BF4N2
Molecular Weight512.36 g/mol
Exact Mass512.20
IUPAC Name1-benzyl-2,4-diphenyl-6-[(E)-2-pyridin-4-ylethenyl]pyridin-1-ium tetrafluoroborate
SMILESC(=C/c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccccc1)\c1ccncc1.F[B-](F)(F)F
InChIInChI=1S/C31H25N2.BF4/c1-4-10-26(11-5-1)24-33-30(17-16-25-18-20-32-21-19-25)22-29(27-12-6-2-7-13-27)23-31(33)28-14-8-3-9-15-28;2-1(3,4)5/h1-23H,24H2;/q+1;-1/b17-16+;
InChIKeyRKVOLQYZSRLSAU-CMBBICFISA-N
XLogP8.22
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.36
LogP ≤ 58.22
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

2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium
CID 4556019
1-benzyl-2,4-diphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate
CID 13016807
1-benzyl-4-(3-chlorophenyl)-2,6-diphenylpyridin-1-ium tetrafluoroborate
CID 12846148
1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate
CID 12655994
1-[(4-fluorophenyl)methyl]-2,4,6-triphenylpyridin-1-ium perchlorate
CID 24892493
2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanol tetrafluoroborate
CID 11070211
4-(2-phenylethenyl)pyridine;hydrochloride
CID 71352999
1-(4-methylphenyl)-2-[2-(4-nitrophenyl)ethenyl]-4,6-diphenylpyridin-1-ium tetrafluoroborate
CID 73183879
2-[2-(4-methoxyphenyl)ethenyl]-1-methyl-4,6-diphenylpyridin-1-ium
CID 2855579
2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate
CID 13113563
1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
CID 12564811
1-benzyl-2,4-diphenyl-6-(4,6,8-trimethylazulen-1-yl)pyridin-1-ium
CID 102393067

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,4-diphenyl-6-[(E)-2-pyridin-4-ylethenyl]pyridin-1-ium tetrafluoroborate?
The IUPAC name of 1-benzyl-2,4-diphenyl-6-[(E)-2-pyridin-4-ylethenyl]pyridin-1-ium tetrafluoroborate (CID 44888382) is 1-benzyl-2,4-diphenyl-6-[(E)-2-pyridin-4-ylethenyl]pyridin-1-ium tetrafluoroborate.
What is the SMILES notation for 1-benzyl-2,4-diphenyl-6-[(E)-2-pyridin-4-ylethenyl]pyridin-1-ium tetrafluoroborate?
The canonical SMILES for 1-benzyl-2,4-diphenyl-6-[(E)-2-pyridin-4-ylethenyl]pyridin-1-ium tetrafluoroborate is C(=C/c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccccc1)\c1ccncc1.F[B-](F)(F)F.
What is the InChIKey of 1-benzyl-2,4-diphenyl-6-[(E)-2-pyridin-4-ylethenyl]pyridin-1-ium tetrafluoroborate?
The InChIKey is RKVOLQYZSRLSAU-CMBBICFISA-N. The full InChI is InChI=1S/C31H25N2.BF4/c1-4-10-26(11-5-1)24-33-30(17-16-25-18-20-32-21-19-25)22-29(27-12-6-2-7-13-27)23-31(33)28-14-8-3-9-15-28;2-1(3,4)5/h1-23H,24H2;/q+1;-1/b17-16+;.
What are the key properties of 1-benzyl-2,4-diphenyl-6-[(E)-2-pyridin-4-ylethenyl]pyridin-1-ium tetrafluoroborate?
1-benzyl-2,4-diphenyl-6-[(E)-2-pyridin-4-ylethenyl]pyridin-1-ium tetrafluoroborate has a molecular weight of 512.36 g/mol, XLogP of 8.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,4-diphenyl-6-[(E)-2-pyridin-4-ylethenyl]pyridin-1-ium tetrafluoroborate is sourced from PubChem (CID 44888382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).