(2,3,4,5,6-pentafluorophenoxy)-[2,3,5,6-tetrafluoro-4-[2-tri(propan-2-yl)silylethynyl]phenoxy]borinic acid

C23H22BF9O3Si — CID 22392045

IUPAC(2,3,4,5,6-pentafluorophenoxy)-[2,3,5,6-tetrafluoro-4-[2-tri(propan-2-yl)silylethynyl]phenoxy]borinic acid
SMILESCC(C)[Si](C#Cc1c(F)c(F)c(OB(O)Oc2c(F)c(F)c(F)c(F)c2F)c(F)c1F)(C(C)C)C(C)C
InChIInChI=1S/C23H22BF9O3Si/c1-9(2)37(10(3)4,11(5)6)8-7-12-13(25)18(30)22(19(31)14(12)26)35-24(34)36-23-20(32)16(28)15(27)17(29)21(23)33/h9-11,34H,1-6H3
InChIKeyCSYRGEWXCGTFKE-UHFFFAOYSA-N
MW556.31 g/mol
LogP6.94
Rot. Bonds7

About (2,3,4,5,6-pentafluorophenoxy)-[2,3,5,6-tetrafluoro-4-[2-tri(propan-2-yl)silylethynyl]phenoxy]borinic acid

(2,3,4,5,6-pentafluorophenoxy)-[2,3,5,6-tetrafluoro-4-[2-tri(propan-2-yl)silylethynyl]phenoxy]borinic acid (PubChem CID 22392045) has the molecular formula C23H22BF9O3Si and a molecular weight of 556.31 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenoxy)-[2,3,5,6-tetrafluoro-4-[2-tri(propan-2-yl)silylethynyl]phenoxy]borinic acid.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenoxy)-[2,3,5,6-tetrafluoro-4-[2-tri(propan-2-yl)silylethynyl]phenoxy]borinic acid
PubChem CID22392045
Molecular FormulaC23H22BF9O3Si
Molecular Weight556.31 g/mol
Exact Mass556.13
IUPAC Name(2,3,4,5,6-pentafluorophenoxy)-[2,3,5,6-tetrafluoro-4-[2-tri(propan-2-yl)silylethynyl]phenoxy]borinic acid
SMILESCC(C)[Si](C#Cc1c(F)c(F)c(OB(O)Oc2c(F)c(F)c(F)c(F)c2F)c(F)c1F)(C(C)C)C(C)C
InChIInChI=1S/C23H22BF9O3Si/c1-9(2)37(10(3)4,11(5)6)8-7-12-13(25)18(30)22(19(31)14(12)26)35-24(34)36-23-20(32)16(28)15(27)17(29)21(23)33/h9-11,34H,1-6H3
InChIKeyCSYRGEWXCGTFKE-UHFFFAOYSA-N
XLogP6.94
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.31
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2,3,4,5,6-pentafluorophenoxy)-[2,3,5,6-tetrafluoro-4-[2-tri(propan-2-yl)silylethynyl]phenoxy]borinic acid?
The IUPAC name of (2,3,4,5,6-pentafluorophenoxy)-[2,3,5,6-tetrafluoro-4-[2-tri(propan-2-yl)silylethynyl]phenoxy]borinic acid (CID 22392045) is (2,3,4,5,6-pentafluorophenoxy)-[2,3,5,6-tetrafluoro-4-[2-tri(propan-2-yl)silylethynyl]phenoxy]borinic acid.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenoxy)-[2,3,5,6-tetrafluoro-4-[2-tri(propan-2-yl)silylethynyl]phenoxy]borinic acid?
The canonical SMILES for (2,3,4,5,6-pentafluorophenoxy)-[2,3,5,6-tetrafluoro-4-[2-tri(propan-2-yl)silylethynyl]phenoxy]borinic acid is CC(C)[Si](C#Cc1c(F)c(F)c(OB(O)Oc2c(F)c(F)c(F)c(F)c2F)c(F)c1F)(C(C)C)C(C)C.
What is the InChIKey of (2,3,4,5,6-pentafluorophenoxy)-[2,3,5,6-tetrafluoro-4-[2-tri(propan-2-yl)silylethynyl]phenoxy]borinic acid?
The InChIKey is CSYRGEWXCGTFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BF9O3Si/c1-9(2)37(10(3)4,11(5)6)8-7-12-13(25)18(30)22(19(31)14(12)26)35-24(34)36-23-20(32)16(28)15(27)17(29)21(23)33/h9-11,34H,1-6H3.
What are the key properties of (2,3,4,5,6-pentafluorophenoxy)-[2,3,5,6-tetrafluoro-4-[2-tri(propan-2-yl)silylethynyl]phenoxy]borinic acid?
(2,3,4,5,6-pentafluorophenoxy)-[2,3,5,6-tetrafluoro-4-[2-tri(propan-2-yl)silylethynyl]phenoxy]borinic acid has a molecular weight of 556.31 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenoxy)-[2,3,5,6-tetrafluoro-4-[2-tri(propan-2-yl)silylethynyl]phenoxy]borinic acid is sourced from PubChem (CID 22392045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).