tris(3,4,5-trifluorophenyl)borane

C36H12B2F18 — CID 159623695

IUPACtris(3,4,5-trifluorophenyl)borane
SMILESFc1cc(B(c2cc(F)c(F)c(F)c2)c2cc(F)c(F)c(F)c2)cc(F)c1F.Fc1cc(B(c2cc(F)c(F)c(F)c2)c2cc(F)c(F)c(F)c2)cc(F)c1F
InChIInChI=1S/2C18H6BF9/c2*20-10-1-7(2-11(21)16(10)26)19(8-3-12(22)17(27)13(23)4-8)9-5-14(24)18(28)15(25)6-9/h2*1-6H
InChIKeyMOFIHTBCRKPBFT-UHFFFAOYSA-N
MW808.08 g/mol
LogP6.91
Rot. Bonds6

About tris(3,4,5-trifluorophenyl)borane

tris(3,4,5-trifluorophenyl)borane (PubChem CID 159623695) has the molecular formula C36H12B2F18 and a molecular weight of 808.08 g/mol. Its IUPAC name is tris(3,4,5-trifluorophenyl)borane.

Molecular Properties

Compound Nametris(3,4,5-trifluorophenyl)borane
PubChem CID159623695
Molecular FormulaC36H12B2F18
Molecular Weight808.08 g/mol
Exact Mass808.08
IUPAC Nametris(3,4,5-trifluorophenyl)borane
SMILESFc1cc(B(c2cc(F)c(F)c(F)c2)c2cc(F)c(F)c(F)c2)cc(F)c1F.Fc1cc(B(c2cc(F)c(F)c(F)c2)c2cc(F)c(F)c(F)c2)cc(F)c1F
InChIInChI=1S/2C18H6BF9/c2*20-10-1-7(2-11(21)16(10)26)19(8-3-12(22)17(27)13(23)4-8)9-5-14(24)18(28)15(25)6-9/h2*1-6H
InChIKeyMOFIHTBCRKPBFT-UHFFFAOYSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.08
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Na-tetrakis(4-fluorophenyl)borate, 2H2O
CID 45073643
Sodium Tetrakis(4-fluorophenyl)borate Hydrate (Precipitation reagent for Cs and titrimetric reagent for nonionic surfactants)
CID 23681137
Tris(p-fluorophenyl)borane
CID 626579
Borane, bis(pentafluorophenyl)phenyl-
CID 11327649
Tris(fluorophenyl)borane
CID 22186410
Borate(1-), tetrakis(4-fluorophenyl)-, lithium (1:1)
CID 23668664
Stannane, (pentafluorophenyl)triphenyl-
CID 297553
Tris(3-fluorophenyl)(4-fluorophenyl)stannane
CID 21730578
Tetrakis(4-fluorophenyl)boranuide
CID 109612
(Pentafluorophenyl)triphenyllead
CID 4613552
Tris(2,6-difluorophenyl)borane
CID 15794326
Tris(3,4,5-trifluorophenyl)borane
CID 15794329

Frequently Asked Questions

What is the IUPAC name of tris(3,4,5-trifluorophenyl)borane?
The IUPAC name of tris(3,4,5-trifluorophenyl)borane (CID 159623695) is tris(3,4,5-trifluorophenyl)borane.
What is the SMILES notation for tris(3,4,5-trifluorophenyl)borane?
The canonical SMILES for tris(3,4,5-trifluorophenyl)borane is Fc1cc(B(c2cc(F)c(F)c(F)c2)c2cc(F)c(F)c(F)c2)cc(F)c1F.Fc1cc(B(c2cc(F)c(F)c(F)c2)c2cc(F)c(F)c(F)c2)cc(F)c1F.
What is the InChIKey of tris(3,4,5-trifluorophenyl)borane?
The InChIKey is MOFIHTBCRKPBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H6BF9/c2*20-10-1-7(2-11(21)16(10)26)19(8-3-12(22)17(27)13(23)4-8)9-5-14(24)18(28)15(25)6-9/h2*1-6H.
What are the key properties of tris(3,4,5-trifluorophenyl)borane?
tris(3,4,5-trifluorophenyl)borane has a molecular weight of 808.08 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,4,5-trifluorophenyl)borane is sourced from PubChem (CID 159623695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).