phenyl-bis[2,4,6-tris(trifluoromethyl)phenyl]borane

C24H9BF18 — CID 132564251

IUPACphenyl-bis[2,4,6-tris(trifluoromethyl)phenyl]borane
SMILESFC(F)(F)c1cc(C(F)(F)F)c(B(c2ccccc2)c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C24H9BF18/c26-19(27,28)10-6-13(21(32,33)34)17(14(7-10)22(35,36)37)25(12-4-2-1-3-5-12)18-15(23(38,39)40)8-11(20(29,30)31)9-16(18)24(41,42)43/h1-9H
InChIKeyMODTUGAKJWQVJR-UHFFFAOYSA-N
MW650.11 g/mol
LogP8.32
Rot. Bonds3

About phenyl-bis[2,4,6-tris(trifluoromethyl)phenyl]borane

phenyl-bis[2,4,6-tris(trifluoromethyl)phenyl]borane (PubChem CID 132564251) has the molecular formula C24H9BF18 and a molecular weight of 650.11 g/mol. Its IUPAC name is phenyl-bis[2,4,6-tris(trifluoromethyl)phenyl]borane.

Molecular Properties

Compound Namephenyl-bis[2,4,6-tris(trifluoromethyl)phenyl]borane
PubChem CID132564251
Molecular FormulaC24H9BF18
Molecular Weight650.11 g/mol
Exact Mass650.05
IUPAC Namephenyl-bis[2,4,6-tris(trifluoromethyl)phenyl]borane
SMILESFC(F)(F)c1cc(C(F)(F)F)c(B(c2ccccc2)c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C24H9BF18/c26-19(27,28)10-6-13(21(32,33)34)17(14(7-10)22(35,36)37)25(12-4-2-1-3-5-12)18-15(23(38,39)40)8-11(20(29,30)31)9-16(18)24(41,42)43/h1-9H
InChIKeyMODTUGAKJWQVJR-UHFFFAOYSA-N
XLogP8.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.11
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1,3,5-tris(trifluoromethyl)benzene
CID 12503713
[2-methyl-4,6-bis(trifluoromethyl)phenyl]-diphenylsulfanium
CID 158764724
trifluoromethylbenzene;dihydrochloride
CID 171928889
phosphane;trifluoromethylbenzene
CID 175486194
2,4-bis(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]benzene
CID 134617711
1-phenylethenyl-[2,4,6-tris(trifluoromethyl)phenyl]phosphane
CID 134934615
1,3-diphenyl-2-[2,4,6-tris(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]borole
CID 139046222
ethane;bis(trifluoromethylbenzene)
CID 142912000
fluoro-bis[3-(trifluoromethyl)phenyl]borane
CID 71345688
chloro-phenyl-(trifluoromethyl)borane
CID 174441446
2,3-bis(trifluoromethyl)tetracene
CID 22151700
carboxy-[2-phenyl-3,5-bis(trifluoromethyl)phenyl]carbamic acid
CID 170561578

Frequently Asked Questions

What is the IUPAC name of phenyl-bis[2,4,6-tris(trifluoromethyl)phenyl]borane?
The IUPAC name of phenyl-bis[2,4,6-tris(trifluoromethyl)phenyl]borane (CID 132564251) is phenyl-bis[2,4,6-tris(trifluoromethyl)phenyl]borane.
What is the SMILES notation for phenyl-bis[2,4,6-tris(trifluoromethyl)phenyl]borane?
The canonical SMILES for phenyl-bis[2,4,6-tris(trifluoromethyl)phenyl]borane is FC(F)(F)c1cc(C(F)(F)F)c(B(c2ccccc2)c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of phenyl-bis[2,4,6-tris(trifluoromethyl)phenyl]borane?
The InChIKey is MODTUGAKJWQVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H9BF18/c26-19(27,28)10-6-13(21(32,33)34)17(14(7-10)22(35,36)37)25(12-4-2-1-3-5-12)18-15(23(38,39)40)8-11(20(29,30)31)9-16(18)24(41,42)43/h1-9H.
What are the key properties of phenyl-bis[2,4,6-tris(trifluoromethyl)phenyl]borane?
phenyl-bis[2,4,6-tris(trifluoromethyl)phenyl]borane has a molecular weight of 650.11 g/mol, XLogP of 8.32, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-bis[2,4,6-tris(trifluoromethyl)phenyl]borane is sourced from PubChem (CID 132564251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).