[3,5-bis(trifluoromethyl)phenyl]-bis[2-(trifluoromethyl)phenyl]borane

C44H22B2F24 — CID 139062233

IUPAC[3,5-bis(trifluoromethyl)phenyl]-bis[2-(trifluoromethyl)phenyl]borane
SMILESFC(F)(F)c1cc(B(c2ccccc2C(F)(F)F)c2ccccc2C(F)(F)F)cc(C(F)(F)F)c1.FC(F)(F)c1cc(B(c2ccccc2C(F)(F)F)c2ccccc2C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/2C22H11BF12/c2*24-19(25,26)12-9-13(20(27,28)29)11-14(10-12)23(17-7-3-1-5-15(17)21(30,31)32)18-8-4-2-6-16(18)22(33,34)35/h2*1-11H
InChIKeyIFKQYFPOGOCUEV-UHFFFAOYSA-N
MW1028.24 g/mol
LogP12.56
Rot. Bonds6

About [3,5-bis(trifluoromethyl)phenyl]-bis[2-(trifluoromethyl)phenyl]borane

[3,5-bis(trifluoromethyl)phenyl]-bis[2-(trifluoromethyl)phenyl]borane (PubChem CID 139062233) has the molecular formula C44H22B2F24 and a molecular weight of 1028.24 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-bis[2-(trifluoromethyl)phenyl]borane.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-bis[2-(trifluoromethyl)phenyl]borane
PubChem CID139062233
Molecular FormulaC44H22B2F24
Molecular Weight1028.24 g/mol
Exact Mass1028.15
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-bis[2-(trifluoromethyl)phenyl]borane
SMILESFC(F)(F)c1cc(B(c2ccccc2C(F)(F)F)c2ccccc2C(F)(F)F)cc(C(F)(F)F)c1.FC(F)(F)c1cc(B(c2ccccc2C(F)(F)F)c2ccccc2C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/2C22H11BF12/c2*24-19(25,26)12-9-13(20(27,28)29)11-14(10-12)23(17-7-3-1-5-15(17)21(30,31)32)18-8-4-2-6-16(18)22(33,34)35/h2*1-11H
InChIKeyIFKQYFPOGOCUEV-UHFFFAOYSA-N
XLogP12.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.24
LogP ≤ 512.56
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

1,4-bis[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzene
CID 23625068
Sodium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate
CID 23681909
Triphenylmethylium tetrakis(pentafluorophenyl)borate
CID 9832824
Iodonium, (4-(1-methylethyl)phenyl)(4-methylphenyl)-, tetrakis(2,3,4,5,6-pentafluorophenyl)borate(1-) (1:1)
CID 21967041
Bis(1,5-cyclooctadiene)rhodium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate
CID 71310659
m-Quinquephenyl
CID 85566
Tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
CID 2778201
Phosphine, [1,1'-binaphthalen]-2-ylbis[3,5-bis(trifluoromethyl)phenyl]-
CID 11434021
1-[Pentakis[4-(trifluoromethyl)phenyl]-lambda6-tellanyl]-4-(trifluoromethyl)benzene
CID 15843274
4,4''-Difluoro-5'-(4-fluorophenyl)-1,1':3',1''-terphenyl
CID 348151
Iodonium, bis(4-methylphenyl)-, tetrakis(pentafluorophenyl)borate(1-)
CID 22035133
Potassium tetrakis(4-biphenylyl)borate
CID 23681134

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-bis[2-(trifluoromethyl)phenyl]borane?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-bis[2-(trifluoromethyl)phenyl]borane (CID 139062233) is [3,5-bis(trifluoromethyl)phenyl]-bis[2-(trifluoromethyl)phenyl]borane.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-bis[2-(trifluoromethyl)phenyl]borane?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-bis[2-(trifluoromethyl)phenyl]borane is FC(F)(F)c1cc(B(c2ccccc2C(F)(F)F)c2ccccc2C(F)(F)F)cc(C(F)(F)F)c1.FC(F)(F)c1cc(B(c2ccccc2C(F)(F)F)c2ccccc2C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-bis[2-(trifluoromethyl)phenyl]borane?
The InChIKey is IFKQYFPOGOCUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H11BF12/c2*24-19(25,26)12-9-13(20(27,28)29)11-14(10-12)23(17-7-3-1-5-15(17)21(30,31)32)18-8-4-2-6-16(18)22(33,34)35/h2*1-11H.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-bis[2-(trifluoromethyl)phenyl]borane?
[3,5-bis(trifluoromethyl)phenyl]-bis[2-(trifluoromethyl)phenyl]borane has a molecular weight of 1028.24 g/mol, XLogP of 12.56, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-bis[2-(trifluoromethyl)phenyl]borane is sourced from PubChem (CID 139062233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).