tris(2,3,4,5,6-pentafluorophenyl)-[phenyl(triphenylphosphaniumyl)methyl]boranuide

C43H21BF15P — CID 15360875

IUPACtris(2,3,4,5,6-pentafluorophenyl)-[phenyl(triphenylphosphaniumyl)methyl]boranuide
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)C(c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1F
InChIInChI=1S/C43H21BF15P/c45-28-25(29(46)35(52)40(57)34(28)51)44(26-30(47)36(53)41(58)37(54)31(26)48,27-32(49)38(55)42(59)39(56)33(27)50)43(21-13-5-1-6-14-21)60(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,43H
InChIKeyMZGJLZYYZJMXBT-UHFFFAOYSA-N
MW864.40 g/mol
LogP9.52
Rot. Bonds9

About tris(2,3,4,5,6-pentafluorophenyl)-[phenyl(triphenylphosphaniumyl)methyl]boranuide

tris(2,3,4,5,6-pentafluorophenyl)-[phenyl(triphenylphosphaniumyl)methyl]boranuide (PubChem CID 15360875) has the molecular formula C43H21BF15P and a molecular weight of 864.40 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentafluorophenyl)-[phenyl(triphenylphosphaniumyl)methyl]boranuide.

Molecular Properties

Compound Nametris(2,3,4,5,6-pentafluorophenyl)-[phenyl(triphenylphosphaniumyl)methyl]boranuide
PubChem CID15360875
Molecular FormulaC43H21BF15P
Molecular Weight864.40 g/mol
Exact Mass864.12
IUPAC Nametris(2,3,4,5,6-pentafluorophenyl)-[phenyl(triphenylphosphaniumyl)methyl]boranuide
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)C(c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1F
InChIInChI=1S/C43H21BF15P/c45-28-25(29(46)35(52)40(57)34(28)51)44(26-30(47)36(53)41(58)37(54)31(26)48,27-32(49)38(55)42(59)39(56)33(27)50)43(21-13-5-1-6-14-21)60(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,43H
InChIKeyMZGJLZYYZJMXBT-UHFFFAOYSA-N
XLogP9.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.40
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[amino(phenyl)methyl]-triphenylphosphanium
CID 174402804
tetramethylazanium;tris(2,3,4,5,6-pentafluorophenyl)-phenylboranuide
CID 11498397
sodium (2,3,4,5,6-pentafluorophenyl)-triphenylboranuide
CID 139835857
tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-triphenylphosphaniumylethenyl]boranuide
CID 139115497
iodobenzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 22222054
[(1R)-2-hydroxy-1-phenylethyl]-triphenylphosphanium
CID 98159698
[(R)-cyano(phenyl)methyl]-triphenylphosphanium
CID 98518444
silver;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;toluene
CID 22335858
ethene;1-fluoro-4-(1-phenylethyl)benzene
CID 144850475
benzhydrylbenzene hexatetrafluoroborate
CID 173334521
trifluoro-(2-oxo-1-triphenylphosphaniumylpropyl)boranuide
CID 101129621
fluoro(1,2,3,4,5,6-13C6)cyclohexatriene
CID 76973692

Frequently Asked Questions

What is the IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-[phenyl(triphenylphosphaniumyl)methyl]boranuide?
The IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-[phenyl(triphenylphosphaniumyl)methyl]boranuide (CID 15360875) is tris(2,3,4,5,6-pentafluorophenyl)-[phenyl(triphenylphosphaniumyl)methyl]boranuide.
What is the SMILES notation for tris(2,3,4,5,6-pentafluorophenyl)-[phenyl(triphenylphosphaniumyl)methyl]boranuide?
The canonical SMILES for tris(2,3,4,5,6-pentafluorophenyl)-[phenyl(triphenylphosphaniumyl)methyl]boranuide is Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)C(c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1F.
What is the InChIKey of tris(2,3,4,5,6-pentafluorophenyl)-[phenyl(triphenylphosphaniumyl)methyl]boranuide?
The InChIKey is MZGJLZYYZJMXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H21BF15P/c45-28-25(29(46)35(52)40(57)34(28)51)44(26-30(47)36(53)41(58)37(54)31(26)48,27-32(49)38(55)42(59)39(56)33(27)50)43(21-13-5-1-6-14-21)60(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,43H.
What are the key properties of tris(2,3,4,5,6-pentafluorophenyl)-[phenyl(triphenylphosphaniumyl)methyl]boranuide?
tris(2,3,4,5,6-pentafluorophenyl)-[phenyl(triphenylphosphaniumyl)methyl]boranuide has a molecular weight of 864.40 g/mol, XLogP of 9.52, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,5,6-pentafluorophenyl)-[phenyl(triphenylphosphaniumyl)methyl]boranuide is sourced from PubChem (CID 15360875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).