2-bis(2,3,4,5,6-pentafluorophenyl)boranylethynyl-trimethylsilane

C17H9BF10Si — CID 18477493

IUPAC2-bis(2,3,4,5,6-pentafluorophenyl)boranylethynyl-trimethylsilane
SMILESC[Si](C)(C)C#CB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H9BF10Si/c1-29(2,3)5-4-18(6-8(19)12(23)16(27)13(24)9(6)20)7-10(21)14(25)17(28)15(26)11(7)22/h1-3H3
InChIKeyLXENLAIYMAIFJS-UHFFFAOYSA-N
MW442.14 g/mol
LogP4.11
Rot. Bonds2

About 2-bis(2,3,4,5,6-pentafluorophenyl)boranylethynyl-trimethylsilane

2-bis(2,3,4,5,6-pentafluorophenyl)boranylethynyl-trimethylsilane (PubChem CID 18477493) has the molecular formula C17H9BF10Si and a molecular weight of 442.14 g/mol. Its IUPAC name is 2-bis(2,3,4,5,6-pentafluorophenyl)boranylethynyl-trimethylsilane.

Molecular Properties

Compound Name2-bis(2,3,4,5,6-pentafluorophenyl)boranylethynyl-trimethylsilane
PubChem CID18477493
Molecular FormulaC17H9BF10Si
Molecular Weight442.14 g/mol
Exact Mass442.04
IUPAC Name2-bis(2,3,4,5,6-pentafluorophenyl)boranylethynyl-trimethylsilane
SMILESC[Si](C)(C)C#CB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H9BF10Si/c1-29(2,3)5-4-18(6-8(19)12(23)16(27)13(24)9(6)20)7-10(21)14(25)17(28)15(26)11(7)22/h1-3H3
InChIKeyLXENLAIYMAIFJS-UHFFFAOYSA-N
XLogP4.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.14
LogP ≤ 54.11
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bis(2,3,4,5,6-pentafluorophenyl)boranylethynyl-trimethylsilane?
The IUPAC name of 2-bis(2,3,4,5,6-pentafluorophenyl)boranylethynyl-trimethylsilane (CID 18477493) is 2-bis(2,3,4,5,6-pentafluorophenyl)boranylethynyl-trimethylsilane.
What is the SMILES notation for 2-bis(2,3,4,5,6-pentafluorophenyl)boranylethynyl-trimethylsilane?
The canonical SMILES for 2-bis(2,3,4,5,6-pentafluorophenyl)boranylethynyl-trimethylsilane is C[Si](C)(C)C#CB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-bis(2,3,4,5,6-pentafluorophenyl)boranylethynyl-trimethylsilane?
The InChIKey is LXENLAIYMAIFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BF10Si/c1-29(2,3)5-4-18(6-8(19)12(23)16(27)13(24)9(6)20)7-10(21)14(25)17(28)15(26)11(7)22/h1-3H3.
What are the key properties of 2-bis(2,3,4,5,6-pentafluorophenyl)boranylethynyl-trimethylsilane?
2-bis(2,3,4,5,6-pentafluorophenyl)boranylethynyl-trimethylsilane has a molecular weight of 442.14 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(2,3,4,5,6-pentafluorophenyl)boranylethynyl-trimethylsilane is sourced from PubChem (CID 18477493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).