2,4,6-triphenyl-N-prop-2-enylpyridin-1-ium-1-amine tetrafluoroborate

C26H23BF4N2 — CID 15580033

IUPAC2,4,6-triphenyl-N-prop-2-enylpyridin-1-ium-1-amine tetrafluoroborate
SMILESC=CCN[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C26H23N2.BF4/c1-2-18-27-28-25(22-14-8-4-9-15-22)19-24(21-12-6-3-7-13-21)20-26(28)23-16-10-5-11-17-23;2-1(3,4)5/h2-17,19-20,27H,1,18H2;/q+1;-1
InChIKeyRRRTXYKMMWNUNQ-UHFFFAOYSA-N
MW450.29 g/mol
LogP7.00
Rot. Bonds6

About 2,4,6-triphenyl-N-prop-2-enylpyridin-1-ium-1-amine tetrafluoroborate

2,4,6-triphenyl-N-prop-2-enylpyridin-1-ium-1-amine tetrafluoroborate (PubChem CID 15580033) has the molecular formula C26H23BF4N2 and a molecular weight of 450.29 g/mol. Its IUPAC name is 2,4,6-triphenyl-N-prop-2-enylpyridin-1-ium-1-amine tetrafluoroborate.

Molecular Properties

Compound Name2,4,6-triphenyl-N-prop-2-enylpyridin-1-ium-1-amine tetrafluoroborate
PubChem CID15580033
Molecular FormulaC26H23BF4N2
Molecular Weight450.29 g/mol
Exact Mass450.19
IUPAC Name2,4,6-triphenyl-N-prop-2-enylpyridin-1-ium-1-amine tetrafluoroborate
SMILESC=CCN[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C26H23N2.BF4/c1-2-18-27-28-25(22-14-8-4-9-15-22)19-24(21-12-6-3-7-13-21)20-26(28)23-16-10-5-11-17-23;2-1(3,4)5/h2-17,19-20,27H,1,18H2;/q+1;-1
InChIKeyRRRTXYKMMWNUNQ-UHFFFAOYSA-N
XLogP7.00
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.29
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-triphenyl-N-prop-2-enylpyridin-1-ium-1-amine tetrafluoroborate?
The IUPAC name of 2,4,6-triphenyl-N-prop-2-enylpyridin-1-ium-1-amine tetrafluoroborate (CID 15580033) is 2,4,6-triphenyl-N-prop-2-enylpyridin-1-ium-1-amine tetrafluoroborate.
What is the SMILES notation for 2,4,6-triphenyl-N-prop-2-enylpyridin-1-ium-1-amine tetrafluoroborate?
The canonical SMILES for 2,4,6-triphenyl-N-prop-2-enylpyridin-1-ium-1-amine tetrafluoroborate is C=CCN[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of 2,4,6-triphenyl-N-prop-2-enylpyridin-1-ium-1-amine tetrafluoroborate?
The InChIKey is RRRTXYKMMWNUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N2.BF4/c1-2-18-27-28-25(22-14-8-4-9-15-22)19-24(21-12-6-3-7-13-21)20-26(28)23-16-10-5-11-17-23;2-1(3,4)5/h2-17,19-20,27H,1,18H2;/q+1;-1.
What are the key properties of 2,4,6-triphenyl-N-prop-2-enylpyridin-1-ium-1-amine tetrafluoroborate?
2,4,6-triphenyl-N-prop-2-enylpyridin-1-ium-1-amine tetrafluoroborate has a molecular weight of 450.29 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triphenyl-N-prop-2-enylpyridin-1-ium-1-amine tetrafluoroborate is sourced from PubChem (CID 15580033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).