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

C28H8BF15N2 — CID 139127249

IUPACtris(2,3,4,5,6-pentafluorophenyl)-(2-pyridin-2-ylpyridin-1-ium-1-yl)boranuide
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[n+]2ccccc2-c2ccccn2)c(F)c1F
InChIInChI=1S/C28H8BF15N2/c30-14-11(15(31)21(37)26(42)20(14)36)29(12-16(32)22(38)27(43)23(39)17(12)33,13-18(34)24(40)28(44)25(41)19(13)35)46-8-4-2-6-10(46)9-5-1-3-7-45-9/h1-8H
InChIKeyHJGIGAFMMHDGEK-UHFFFAOYSA-N
MW668.17 g/mol
LogP5.64
Rot. Bonds5

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

tris(2,3,4,5,6-pentafluorophenyl)-(2-pyridin-2-ylpyridin-1-ium-1-yl)boranuide (PubChem CID 139127249) has the molecular formula C28H8BF15N2 and a molecular weight of 668.17 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentafluorophenyl)-(2-pyridin-2-ylpyridin-1-ium-1-yl)boranuide.

Molecular Properties

Compound Nametris(2,3,4,5,6-pentafluorophenyl)-(2-pyridin-2-ylpyridin-1-ium-1-yl)boranuide
PubChem CID139127249
Molecular FormulaC28H8BF15N2
Molecular Weight668.17 g/mol
Exact Mass668.05
IUPAC Nametris(2,3,4,5,6-pentafluorophenyl)-(2-pyridin-2-ylpyridin-1-ium-1-yl)boranuide
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[n+]2ccccc2-c2ccccn2)c(F)c1F
InChIInChI=1S/C28H8BF15N2/c30-14-11(15(31)21(37)26(42)20(14)36)29(12-16(32)22(38)27(43)23(39)17(12)33,13-18(34)24(40)28(44)25(41)19(13)35)46-8-4-2-6-10(46)9-5-1-3-7-45-9/h1-8H
InChIKeyHJGIGAFMMHDGEK-UHFFFAOYSA-N
XLogP5.64
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.17
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-(2-pyridin-2-ylpyridin-1-ium-1-yl)boranuide?
The IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-(2-pyridin-2-ylpyridin-1-ium-1-yl)boranuide (CID 139127249) is tris(2,3,4,5,6-pentafluorophenyl)-(2-pyridin-2-ylpyridin-1-ium-1-yl)boranuide.
What is the SMILES notation for tris(2,3,4,5,6-pentafluorophenyl)-(2-pyridin-2-ylpyridin-1-ium-1-yl)boranuide?
The canonical SMILES for tris(2,3,4,5,6-pentafluorophenyl)-(2-pyridin-2-ylpyridin-1-ium-1-yl)boranuide is Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[n+]2ccccc2-c2ccccn2)c(F)c1F.
What is the InChIKey of tris(2,3,4,5,6-pentafluorophenyl)-(2-pyridin-2-ylpyridin-1-ium-1-yl)boranuide?
The InChIKey is HJGIGAFMMHDGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H8BF15N2/c30-14-11(15(31)21(37)26(42)20(14)36)29(12-16(32)22(38)27(43)23(39)17(12)33,13-18(34)24(40)28(44)25(41)19(13)35)46-8-4-2-6-10(46)9-5-1-3-7-45-9/h1-8H.
What are the key properties of tris(2,3,4,5,6-pentafluorophenyl)-(2-pyridin-2-ylpyridin-1-ium-1-yl)boranuide?
tris(2,3,4,5,6-pentafluorophenyl)-(2-pyridin-2-ylpyridin-1-ium-1-yl)boranuide has a molecular weight of 668.17 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,5,6-pentafluorophenyl)-(2-pyridin-2-ylpyridin-1-ium-1-yl)boranuide is sourced from PubChem (CID 139127249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).