1-(1-chloro-1-phenylpropan-2-yl)-2,4,6-triphenylpyridin-1-ium tetrafluoroborate

C32H27BClF4N — CID 13400524

IUPAC1-(1-chloro-1-phenylpropan-2-yl)-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
SMILESCC(C(Cl)c1ccccc1)[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C32H27ClN.BF4/c1-24(32(33)28-20-12-5-13-21-28)34-30(26-16-8-3-9-17-26)22-29(25-14-6-2-7-15-25)23-31(34)27-18-10-4-11-19-27;2-1(3,4)5/h2-24,32H,1H3;/q+1;-1
InChIKeyQYTDEKOVKDYSII-UHFFFAOYSA-N
MW547.83 g/mol
LogP9.82
Rot. Bonds6

About 1-(1-chloro-1-phenylpropan-2-yl)-2,4,6-triphenylpyridin-1-ium tetrafluoroborate

1-(1-chloro-1-phenylpropan-2-yl)-2,4,6-triphenylpyridin-1-ium tetrafluoroborate (PubChem CID 13400524) has the molecular formula C32H27BClF4N and a molecular weight of 547.83 g/mol. Its IUPAC name is 1-(1-chloro-1-phenylpropan-2-yl)-2,4,6-triphenylpyridin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-(1-chloro-1-phenylpropan-2-yl)-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
PubChem CID13400524
Molecular FormulaC32H27BClF4N
Molecular Weight547.83 g/mol
Exact Mass547.19
IUPAC Name1-(1-chloro-1-phenylpropan-2-yl)-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
SMILESCC(C(Cl)c1ccccc1)[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C32H27ClN.BF4/c1-24(32(33)28-20-12-5-13-21-28)34-30(26-16-8-3-9-17-26)22-29(25-14-6-2-7-15-25)23-31(34)27-18-10-4-11-19-27;2-1(3,4)5/h2-24,32H,1H3;/q+1;-1
InChIKeyQYTDEKOVKDYSII-UHFFFAOYSA-N
XLogP9.82
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.83
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,4,6-triphenylpyridin-1-ium-1-yl)propanoate tetrafluoroborate
CID 12035326
2-azulen-1-yl-4,6-diphenyl-1-propan-2-ylpyridin-1-ium
CID 102393069
ethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate
CID 12864297
[(1S,2S)-1-chloro-3,3,3-trifluoro-2-methylpropyl]benzene
CID 129384644
N-ethyl-2,4,6-triphenylpyridin-1-ium-1-amine tetrafluoroborate
CID 15580043
carbanide;1-methyl-2,4,6-triphenylpyridin-1-ium
CID 160651520
2,4,6-triphenyl-1-(2,4,6-trimethylphenyl)pyridin-1-ium tetrafluoroborate
CID 44888468
2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate
CID 13113563
2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanol tetrafluoroborate
CID 11070211
1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
CID 12564811
1-(2,4,6-triphenylpyridin-1-ium-1-yl)propane-1,3-diol
CID 68988807
4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one tetrafluoroborate
CID 13400542

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-1-phenylpropan-2-yl)-2,4,6-triphenylpyridin-1-ium tetrafluoroborate?
The IUPAC name of 1-(1-chloro-1-phenylpropan-2-yl)-2,4,6-triphenylpyridin-1-ium tetrafluoroborate (CID 13400524) is 1-(1-chloro-1-phenylpropan-2-yl)-2,4,6-triphenylpyridin-1-ium tetrafluoroborate.
What is the SMILES notation for 1-(1-chloro-1-phenylpropan-2-yl)-2,4,6-triphenylpyridin-1-ium tetrafluoroborate?
The canonical SMILES for 1-(1-chloro-1-phenylpropan-2-yl)-2,4,6-triphenylpyridin-1-ium tetrafluoroborate is CC(C(Cl)c1ccccc1)[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of 1-(1-chloro-1-phenylpropan-2-yl)-2,4,6-triphenylpyridin-1-ium tetrafluoroborate?
The InChIKey is QYTDEKOVKDYSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN.BF4/c1-24(32(33)28-20-12-5-13-21-28)34-30(26-16-8-3-9-17-26)22-29(25-14-6-2-7-15-25)23-31(34)27-18-10-4-11-19-27;2-1(3,4)5/h2-24,32H,1H3;/q+1;-1.
What are the key properties of 1-(1-chloro-1-phenylpropan-2-yl)-2,4,6-triphenylpyridin-1-ium tetrafluoroborate?
1-(1-chloro-1-phenylpropan-2-yl)-2,4,6-triphenylpyridin-1-ium tetrafluoroborate has a molecular weight of 547.83 g/mol, XLogP of 9.82, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-1-phenylpropan-2-yl)-2,4,6-triphenylpyridin-1-ium tetrafluoroborate is sourced from PubChem (CID 13400524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).