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

C23H17BClF10NSi — CID 139174432

IUPACchloro-(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@-](Cl)(c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1)[Si](C)(C)C
InChIInChI=1S/C23H17BClF10NSi/c1-10(37(2,3)4)12(11-14(26)18(30)22(34)19(31)15(11)27)24(25,36-8-6-5-7-9-36)13-16(28)20(32)23(35)21(33)17(13)29/h5-9H,1-4H3/b12-10-/t24-/m1/s1
InChIKeyWAOZUYKJUKDMSO-PFQQOQBSSA-N
MW571.73 g/mol
LogP6.69
Rot. Bonds5

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

chloro-(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 139174432) has the molecular formula C23H17BClF10NSi and a molecular weight of 571.73 g/mol. Its IUPAC name is chloro-(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 Namechloro-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide
PubChem CID139174432
Molecular FormulaC23H17BClF10NSi
Molecular Weight571.73 g/mol
Exact Mass571.08
IUPAC Namechloro-(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@-](Cl)(c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1)[Si](C)(C)C
InChIInChI=1S/C23H17BClF10NSi/c1-10(37(2,3)4)12(11-14(26)18(30)22(34)19(31)15(11)27)24(25,36-8-6-5-7-9-36)13-16(28)20(32)23(35)21(33)17(13)29/h5-9H,1-4H3/b12-10-/t24-/m1/s1
InChIKeyWAOZUYKJUKDMSO-PFQQOQBSSA-N
XLogP6.69
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 56.69
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 chloro-(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

4-((3'',4''-Difluorobiphenyl-4-yl)methyl)pyridine
CID 46901616
3-(2,2-Diphenylethenyl)pyridine
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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
cis-[3-(4-Fluoro-phenyl)-3-pyridin-3-yl-allyl]-dimethyl-amine;C2H4O4
CID 12717112
1-(3-fluorophenyl)-N-[[6-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-pyridinyl]methyl]-N-methylmethanamine
CID 127045284
(Z)-3-(3-fluorophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine
CID 44284253
N-[2-(3-fluorophenyl)ethyl]-N-(2-pyridin-3-ylethyl)propan-1-amine;hydrobromide
CID 45263780
2,5-Bis(4-fluorophenyl)pyridine
CID 44308109
3-[(E)-2-fluoro-2-phenylethenyl]pyridine
CID 141385885
4-{4-[4-(4-Fluoro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-butyl}-pyridine
CID 44327733

Frequently Asked Questions

What is the IUPAC name of chloro-(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 chloro-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide (CID 139174432) is chloro-(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 chloro-(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 chloro-(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@-](Cl)(c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1)[Si](C)(C)C.
What is the InChIKey of chloro-(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 WAOZUYKJUKDMSO-PFQQOQBSSA-N. The full InChI is InChI=1S/C23H17BClF10NSi/c1-10(37(2,3)4)12(11-14(26)18(30)22(34)19(31)15(11)27)24(25,36-8-6-5-7-9-36)13-16(28)20(32)23(35)21(33)17(13)29/h5-9H,1-4H3/b12-10-/t24-/m1/s1.
What are the key properties of chloro-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide?
chloro-(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 571.73 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-(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 139174432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).