3-methyl-1-tritylpyridin-1-ium tetrafluoroborate

C25H22BF4N — CID 12870762

IUPAC3-methyl-1-tritylpyridin-1-ium tetrafluoroborate
SMILESCc1ccc[n+](C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.F[B-](F)(F)F
InChIInChI=1S/C25H22N.BF4/c1-21-12-11-19-26(20-21)25(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24;2-1(3,4)5/h2-20H,1H3;/q+1;-1
InChIKeyRQMNEWHZUIOODA-UHFFFAOYSA-N
MW423.26 g/mol
LogP6.42
Rot. Bonds4

About 3-methyl-1-tritylpyridin-1-ium tetrafluoroborate

3-methyl-1-tritylpyridin-1-ium tetrafluoroborate (PubChem CID 12870762) has the molecular formula C25H22BF4N and a molecular weight of 423.26 g/mol. Its IUPAC name is 3-methyl-1-tritylpyridin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name3-methyl-1-tritylpyridin-1-ium tetrafluoroborate
PubChem CID12870762
Molecular FormulaC25H22BF4N
Molecular Weight423.26 g/mol
Exact Mass423.18
IUPAC Name3-methyl-1-tritylpyridin-1-ium tetrafluoroborate
SMILESCc1ccc[n+](C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.F[B-](F)(F)F
InChIInChI=1S/C25H22N.BF4/c1-21-12-11-19-26(20-21)25(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24;2-1(3,4)5/h2-20H,1H3;/q+1;-1
InChIKeyRQMNEWHZUIOODA-UHFFFAOYSA-N
XLogP6.42
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.26
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-tritylpyridin-1-ium tetrafluoroborate?
The IUPAC name of 3-methyl-1-tritylpyridin-1-ium tetrafluoroborate (CID 12870762) is 3-methyl-1-tritylpyridin-1-ium tetrafluoroborate.
What is the SMILES notation for 3-methyl-1-tritylpyridin-1-ium tetrafluoroborate?
The canonical SMILES for 3-methyl-1-tritylpyridin-1-ium tetrafluoroborate is Cc1ccc[n+](C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.F[B-](F)(F)F.
What is the InChIKey of 3-methyl-1-tritylpyridin-1-ium tetrafluoroborate?
The InChIKey is RQMNEWHZUIOODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N.BF4/c1-21-12-11-19-26(20-21)25(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24;2-1(3,4)5/h2-20H,1H3;/q+1;-1.
What are the key properties of 3-methyl-1-tritylpyridin-1-ium tetrafluoroborate?
3-methyl-1-tritylpyridin-1-ium tetrafluoroborate has a molecular weight of 423.26 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-tritylpyridin-1-ium tetrafluoroborate is sourced from PubChem (CID 12870762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).