(2,3,4,5,6-pentafluorophenoxy)-bis(2,3,4,5,6-pentafluorophenyl)borane

C18BF15O — CID 86043659

IUPAC(2,3,4,5,6-pentafluorophenoxy)-bis(2,3,4,5,6-pentafluorophenyl)borane
SMILESFc1c(F)c(F)c(OB(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18BF15O/c20-3-1(4(21)8(25)11(28)7(3)24)19(2-5(22)9(26)12(29)10(27)6(2)23)35-18-16(33)14(31)13(30)15(32)17(18)34
InChIKeyJKNDILPYZVQRNI-UHFFFAOYSA-N
MW527.98 g/mol
LogP4.96
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenoxy)-bis(2,3,4,5,6-pentafluorophenyl)borane

(2,3,4,5,6-pentafluorophenoxy)-bis(2,3,4,5,6-pentafluorophenyl)borane (PubChem CID 86043659) has the molecular formula C18BF15O and a molecular weight of 527.98 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenoxy)-bis(2,3,4,5,6-pentafluorophenyl)borane.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenoxy)-bis(2,3,4,5,6-pentafluorophenyl)borane
PubChem CID86043659
Molecular FormulaC18BF15O
Molecular Weight527.98 g/mol
Exact Mass527.98
IUPAC Name(2,3,4,5,6-pentafluorophenoxy)-bis(2,3,4,5,6-pentafluorophenyl)borane
SMILESFc1c(F)c(F)c(OB(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18BF15O/c20-3-1(4(21)8(25)11(28)7(3)24)19(2-5(22)9(26)12(29)10(27)6(2)23)35-18-16(33)14(31)13(30)15(32)17(18)34
InChIKeyJKNDILPYZVQRNI-UHFFFAOYSA-N
XLogP4.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.98
LogP ≤ 54.96
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'}

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Related Compounds

Tris(pentafluorophenyl)phosphate
CID 12489679
Bis(perfluorophenyl) sulfite
CID 13341016
Tris(pentafluorophenyl)borate
CID 15887311
Al(OC6F5)3
CID 16688057
Bis(2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluorophenyl)borane
CID 85811035
Trifluorophenylborate
CID 87653432
Tris(2,3,4,5,6-pentafluorophenyl) phosphite
CID 13094913
2,4,6-Tris-(pentafluorphenoxy)-borazin
CID 129647668
Fluoro-tris(2,3,4,5,6-pentafluorophenoxy)-lambda4-sulfane
CID 134929717
Tetrakis(2,3,4,5,6-pentafluorophenoxy)boranuide
CID 11262888
Bis(2,3,4,5,6-pentafluorophenoxy)borinic acid
CID 18431894
(2,3,4,5,6-Pentafluorophenoxy)-tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 18615330

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenoxy)-bis(2,3,4,5,6-pentafluorophenyl)borane?
The IUPAC name of (2,3,4,5,6-pentafluorophenoxy)-bis(2,3,4,5,6-pentafluorophenyl)borane (CID 86043659) is (2,3,4,5,6-pentafluorophenoxy)-bis(2,3,4,5,6-pentafluorophenyl)borane.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenoxy)-bis(2,3,4,5,6-pentafluorophenyl)borane?
The canonical SMILES for (2,3,4,5,6-pentafluorophenoxy)-bis(2,3,4,5,6-pentafluorophenyl)borane is Fc1c(F)c(F)c(OB(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenoxy)-bis(2,3,4,5,6-pentafluorophenyl)borane?
The InChIKey is JKNDILPYZVQRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18BF15O/c20-3-1(4(21)8(25)11(28)7(3)24)19(2-5(22)9(26)12(29)10(27)6(2)23)35-18-16(33)14(31)13(30)15(32)17(18)34.
What are the key properties of (2,3,4,5,6-pentafluorophenoxy)-bis(2,3,4,5,6-pentafluorophenyl)borane?
(2,3,4,5,6-pentafluorophenoxy)-bis(2,3,4,5,6-pentafluorophenyl)borane has a molecular weight of 527.98 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenoxy)-bis(2,3,4,5,6-pentafluorophenyl)borane is sourced from PubChem (CID 86043659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).