tris[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]borane

C30H18BF9N6 — CID 101337505

IUPACtris[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]borane
SMILESFC(F)(F)c1cc(-c2ccccc2)n(B(n2nc(C(F)(F)F)cc2-c2ccccc2)n2nc(C(F)(F)F)cc2-c2ccccc2)n1
InChIInChI=1S/C30H18BF9N6/c32-28(33,34)25-16-22(19-10-4-1-5-11-19)44(41-25)31(45-23(20-12-6-2-7-13-20)17-26(42-45)29(35,36)37)46-24(21-14-8-3-9-15-21)18-27(43-46)30(38,39)40/h1-18H
InChIKeySKGGNPDGYBBOKI-UHFFFAOYSA-N
MW644.31 g/mol
LogP8.26
Rot. Bonds6

About tris[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]borane

tris[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]borane (PubChem CID 101337505) has the molecular formula C30H18BF9N6 and a molecular weight of 644.31 g/mol. Its IUPAC name is tris[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]borane.

Molecular Properties

Compound Nametris[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]borane
PubChem CID101337505
Molecular FormulaC30H18BF9N6
Molecular Weight644.31 g/mol
Exact Mass644.15
IUPAC Nametris[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]borane
SMILESFC(F)(F)c1cc(-c2ccccc2)n(B(n2nc(C(F)(F)F)cc2-c2ccccc2)n2nc(C(F)(F)F)cc2-c2ccccc2)n1
InChIInChI=1S/C30H18BF9N6/c32-28(33,34)25-16-22(19-10-4-1-5-11-19)44(41-25)31(45-23(20-12-6-2-7-13-20)17-26(42-45)29(35,36)37)46-24(21-14-8-3-9-15-21)18-27(43-46)30(38,39)40/h1-18H
InChIKeySKGGNPDGYBBOKI-UHFFFAOYSA-N
XLogP8.26
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.31
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Silver;toluene;tris[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide
CID 15421219
3-Heptafluoropropyl-5-phenyl-[(4-methylphenyl)diazenyl]-1 h-pyrazole
CID 129877049
Silver;ethynylbenzene;tris[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide
CID 134901373
[3-(CF3),5-(Ph)PzCu]3
CID 139118754
{[3-CF3,5-tBuPz]Ag}3-tol
CID 139129026
Copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide
CID 139167636
Trisilver;tris(3,5-bis[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-ide);dichloromethane
CID 168349905
Tris(3,5-bis[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-ide);tris(gold(1+))
CID 168349906
Tris(3-phenylpyrazolyl)borate
CID 23106032
tris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane
CID 57030268
Tris(3-phenyl-5-methylpyrazolyl)borate
CID 67699865
Tris(3,5-diphenylpyrazol-1-yl)borane
CID 91278876

Frequently Asked Questions

What is the IUPAC name of tris[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]borane?
The IUPAC name of tris[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]borane (CID 101337505) is tris[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]borane.
What is the SMILES notation for tris[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]borane?
The canonical SMILES for tris[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]borane is FC(F)(F)c1cc(-c2ccccc2)n(B(n2nc(C(F)(F)F)cc2-c2ccccc2)n2nc(C(F)(F)F)cc2-c2ccccc2)n1.
What is the InChIKey of tris[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]borane?
The InChIKey is SKGGNPDGYBBOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BF9N6/c32-28(33,34)25-16-22(19-10-4-1-5-11-19)44(41-25)31(45-23(20-12-6-2-7-13-20)17-26(42-45)29(35,36)37)46-24(21-14-8-3-9-15-21)18-27(43-46)30(38,39)40/h1-18H.
What are the key properties of tris[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]borane?
tris[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]borane has a molecular weight of 644.31 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]borane is sourced from PubChem (CID 101337505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).