(2-ethylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C25H9BF15N — CID 139127246

IUPAC(2-ethylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCc1cccc[n+]1[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H9BF15N/c1-2-7-5-3-4-6-42(7)26(8-11(27)17(33)23(39)18(34)12(8)28,9-13(29)19(35)24(40)20(36)14(9)30)10-15(31)21(37)25(41)22(38)16(10)32/h3-6H,2H2,1H3
InChIKeyXYYRXDLNQDGYQO-UHFFFAOYSA-N
MW619.14 g/mol
LogP5.14
Rot. Bonds5

About (2-ethylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide

(2-ethylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139127246) has the molecular formula C25H9BF15N and a molecular weight of 619.14 g/mol. Its IUPAC name is (2-ethylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name(2-ethylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139127246
Molecular FormulaC25H9BF15N
Molecular Weight619.14 g/mol
Exact Mass619.06
IUPAC Name(2-ethylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCc1cccc[n+]1[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H9BF15N/c1-2-7-5-3-4-6-42(7)26(8-11(27)17(33)23(39)18(34)12(8)28,9-13(29)19(35)24(40)20(36)14(9)30)10-15(31)21(37)25(41)22(38)16(10)32/h3-6H,2H2,1H3
InChIKeyXYYRXDLNQDGYQO-UHFFFAOYSA-N
XLogP5.14
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.14
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2-ethylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-(Diphenylphosphino)ethyl)pyridine
CID 611860
N-[(2-fluorophenyl)methyl]-1-[6-[[(2-fluorophenyl)methyl-methylamino]methyl]-3-pyridinyl]-N-methylmethanamine
CID 127045283
1-(4-fluorophenyl)-N-[[6-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-pyridinyl]methyl]-N-methylmethanamine
CID 127045285
5-Fluoro-2-methylpyridine
CID 2762863
3-Fluoro-2-methylpyridine
CID 21613172
Triphenyl(2-pyridylmethyl)phosphonium chloride hydrochloride
CID 16213046
1-(3-fluorophenyl)-N-[[6-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-pyridinyl]methyl]-N-methylmethanamine
CID 127045284
2,5-Bis(4-fluorophenyl)pyridine
CID 44308109
Triphenyl(2-pyridinylmethyl)phosphonium
CID 4691582
(e)-2-(4-Fluorostyryl)pyridine
CID 11217863
2-(Pentafluoroethyl)pyridine
CID 14007752
2-(2-Fluoroethyl)pyridine
CID 23246235

Frequently Asked Questions

What is the IUPAC name of (2-ethylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of (2-ethylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139127246) is (2-ethylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for (2-ethylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for (2-ethylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide is CCc1cccc[n+]1[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2-ethylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is XYYRXDLNQDGYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H9BF15N/c1-2-7-5-3-4-6-42(7)26(8-11(27)17(33)23(39)18(34)12(8)28,9-13(29)19(35)24(40)20(36)14(9)30)10-15(31)21(37)25(41)22(38)16(10)32/h3-6H,2H2,1H3.
What are the key properties of (2-ethylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
(2-ethylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 619.14 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139127246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).