methyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide

C24H20BF10NSi — CID 139174430

IUPACmethyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide
SMILESC/C(=C(\c1c(F)c(F)c(F)c(F)c1F)[B@@-](C)(c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1)[Si](C)(C)C
InChIInChI=1S/C24H20BF10NSi/c1-11(37(3,4)5)13(12-15(26)19(30)23(34)20(31)16(12)27)25(2,36-9-7-6-8-10-36)14-17(28)21(32)24(35)22(33)18(14)29/h6-10H,1-5H3/b13-11-/t25-/m0/s1
InChIKeyNQFPESLAGDIDCV-RCZVZRIZSA-N
MW551.31 g/mol
LogP6.59
Rot. Bonds5

About methyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide

methyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide (PubChem CID 139174430) has the molecular formula C24H20BF10NSi and a molecular weight of 551.31 g/mol. Its IUPAC name is methyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide.

Molecular Properties

Compound Namemethyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide
PubChem CID139174430
Molecular FormulaC24H20BF10NSi
Molecular Weight551.31 g/mol
Exact Mass551.13
IUPAC Namemethyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide
SMILESC/C(=C(\c1c(F)c(F)c(F)c(F)c1F)[B@@-](C)(c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1)[Si](C)(C)C
InChIInChI=1S/C24H20BF10NSi/c1-11(37(3,4)5)13(12-15(26)19(30)23(34)20(31)16(12)27)25(2,36-9-7-6-8-10-36)14-17(28)21(32)24(35)22(33)18(14)29/h6-10H,1-5H3/b13-11-/t25-/m0/s1
InChIKeyNQFPESLAGDIDCV-RCZVZRIZSA-N
XLogP6.59
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.31
LogP ≤ 56.59
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 methyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide with MolForge

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Related Compounds

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4-(4''-Fluoro-biphenyl-4-ylmethyl)pyridine
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4-(1,2-Diphenylethyl)pyridine
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3-(2,2-Diphenylethenyl)pyridine
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4-(1,1-Diphenylethyl)pyridine
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N,N-diethyl-4-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]aniline
CID 2824733
4-[(E)-2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline iodide
CID 5715254
1-benzyl-3-methyl-4-[(E)-2-phenylethenyl]pyridinium
CID 5752847
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

Frequently Asked Questions

What is the IUPAC name of methyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide?
The IUPAC name of methyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide (CID 139174430) is methyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide.
What is the SMILES notation for methyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide?
The canonical SMILES for methyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide is C/C(=C(\c1c(F)c(F)c(F)c(F)c1F)[B@@-](C)(c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1)[Si](C)(C)C.
What is the InChIKey of methyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide?
The InChIKey is NQFPESLAGDIDCV-RCZVZRIZSA-N. The full InChI is InChI=1S/C24H20BF10NSi/c1-11(37(3,4)5)13(12-15(26)19(30)23(34)20(31)16(12)27)25(2,36-9-7-6-8-10-36)14-17(28)21(32)24(35)22(33)18(14)29/h6-10H,1-5H3/b13-11-/t25-/m0/s1.
What are the key properties of methyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide?
methyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide has a molecular weight of 551.31 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide is sourced from PubChem (CID 139174430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).