1-phenyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)methanimine tetrafluoroborate

C30H23BF4N2 — CID 85444045

IUPAC1-phenyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)methanimine tetrafluoroborate
SMILESC(=N[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C30H23N2.BF4/c1-5-13-24(14-6-1)23-31-32-29(26-17-9-3-10-18-26)21-28(25-15-7-2-8-16-25)22-30(32)27-19-11-4-12-20-27;2-1(3,4)5/h1-23H;/q+1;-1
InChIKeyBIKDWJLIDCSQAX-UHFFFAOYSA-N
MW498.33 g/mol
LogP8.16
Rot. Bonds5

About 1-phenyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)methanimine tetrafluoroborate

1-phenyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)methanimine tetrafluoroborate (PubChem CID 85444045) has the molecular formula C30H23BF4N2 and a molecular weight of 498.33 g/mol. Its IUPAC name is 1-phenyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)methanimine tetrafluoroborate.

Molecular Properties

Compound Name1-phenyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)methanimine tetrafluoroborate
PubChem CID85444045
Molecular FormulaC30H23BF4N2
Molecular Weight498.33 g/mol
Exact Mass498.19
IUPAC Name1-phenyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)methanimine tetrafluoroborate
SMILESC(=N[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C30H23N2.BF4/c1-5-13-24(14-6-1)23-31-32-29(26-17-9-3-10-18-26)21-28(25-15-7-2-8-16-25)22-30(32)27-19-11-4-12-20-27;2-1(3,4)5/h1-23H;/q+1;-1
InChIKeyBIKDWJLIDCSQAX-UHFFFAOYSA-N
XLogP8.16
TPSA16.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.33
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)methanimine tetrafluoroborate?
The IUPAC name of 1-phenyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)methanimine tetrafluoroborate (CID 85444045) is 1-phenyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)methanimine tetrafluoroborate.
What is the SMILES notation for 1-phenyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)methanimine tetrafluoroborate?
The canonical SMILES for 1-phenyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)methanimine tetrafluoroborate is C(=N[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of 1-phenyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)methanimine tetrafluoroborate?
The InChIKey is BIKDWJLIDCSQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N2.BF4/c1-5-13-24(14-6-1)23-31-32-29(26-17-9-3-10-18-26)21-28(25-15-7-2-8-16-25)22-30(32)27-19-11-4-12-20-27;2-1(3,4)5/h1-23H;/q+1;-1.
What are the key properties of 1-phenyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)methanimine tetrafluoroborate?
1-phenyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)methanimine tetrafluoroborate has a molecular weight of 498.33 g/mol, XLogP of 8.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)methanimine tetrafluoroborate is sourced from PubChem (CID 85444045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).