tris(2,3,4,5,6-pentafluorophenyl) borate

C18BF15O3 — CID 15887311

IUPACtris(2,3,4,5,6-pentafluorophenyl) borate
SMILESFc1c(F)c(F)c(OB(Oc2c(F)c(F)c(F)c(F)c2F)Oc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18BF15O3/c20-1-4(23)10(29)16(11(30)5(1)24)35-19(36-17-12(31)6(25)2(21)7(26)13(17)32)37-18-14(33)8(27)3(22)9(28)15(18)34
InChIKeyANEFWEBMQHRDLH-UHFFFAOYSA-N
MW559.98 g/mol
LogP6.29
Rot. Bonds6

About tris(2,3,4,5,6-pentafluorophenyl) borate

tris(2,3,4,5,6-pentafluorophenyl) borate (PubChem CID 15887311) has the molecular formula C18BF15O3 and a molecular weight of 559.98 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentafluorophenyl) borate.

Molecular Properties

Compound Nametris(2,3,4,5,6-pentafluorophenyl) borate
PubChem CID15887311
Molecular FormulaC18BF15O3
Molecular Weight559.98 g/mol
Exact Mass559.97
IUPAC Nametris(2,3,4,5,6-pentafluorophenyl) borate
SMILESFc1c(F)c(F)c(OB(Oc2c(F)c(F)c(F)c(F)c2F)Oc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18BF15O3/c20-1-4(23)10(29)16(11(30)5(1)24)35-19(36-17-12(31)6(25)2(21)7(26)13(17)32)37-18-14(33)8(27)3(22)9(28)15(18)34
InChIKeyANEFWEBMQHRDLH-UHFFFAOYSA-N
XLogP6.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.98
LogP ≤ 56.29
H-Bond Donors ≤ 50
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'}

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Related Compounds

Tris(pentafluorophenyl)phosphate
CID 12489679
Bis(perfluorophenyl) sulfite
CID 13341016
Al(OC6F5)3
CID 16688057
Fluorophenylborate
CID 67050242
Bis(2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluorophenyl)borane
CID 85811035
(2,3,4,5,6-Pentafluorophenoxy)-bis(2,3,4,5,6-pentafluorophenyl)borane
CID 86043659
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
(2,3,4,5,6-Pentafluorophenoxy)boronic acid
CID 11287608

Frequently Asked Questions

What is the IUPAC name of tris(2,3,4,5,6-pentafluorophenyl) borate?
The IUPAC name of tris(2,3,4,5,6-pentafluorophenyl) borate (CID 15887311) is tris(2,3,4,5,6-pentafluorophenyl) borate.
What is the SMILES notation for tris(2,3,4,5,6-pentafluorophenyl) borate?
The canonical SMILES for tris(2,3,4,5,6-pentafluorophenyl) borate is Fc1c(F)c(F)c(OB(Oc2c(F)c(F)c(F)c(F)c2F)Oc2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of tris(2,3,4,5,6-pentafluorophenyl) borate?
The InChIKey is ANEFWEBMQHRDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18BF15O3/c20-1-4(23)10(29)16(11(30)5(1)24)35-19(36-17-12(31)6(25)2(21)7(26)13(17)32)37-18-14(33)8(27)3(22)9(28)15(18)34.
What are the key properties of tris(2,3,4,5,6-pentafluorophenyl) borate?
tris(2,3,4,5,6-pentafluorophenyl) borate has a molecular weight of 559.98 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,5,6-pentafluorophenyl) borate is sourced from PubChem (CID 15887311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).