tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-triphenylphosphaniumylethenyl]boranuide

C44H21BF15P — CID 139115497

IUPACtris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-triphenylphosphaniumylethenyl]boranuide
SMILESFc1c(F)c(F)c([B-](/C=C(\c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C44H21BF15P/c46-30-27(31(47)37(53)42(58)36(30)52)45(28-32(48)38(54)43(59)39(55)33(28)49,29-34(50)40(56)44(60)41(57)35(29)51)21-26(22-13-5-1-6-14-22)61(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-21H/b26-21+
InChIKeyNCOUCHTVEVFZBE-YYADALCUSA-N
MW876.41 g/mol
LogP9.82
Rot. Bonds9

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

tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-triphenylphosphaniumylethenyl]boranuide (PubChem CID 139115497) has the molecular formula C44H21BF15P and a molecular weight of 876.41 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-triphenylphosphaniumylethenyl]boranuide.

Molecular Properties

Compound Nametris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-triphenylphosphaniumylethenyl]boranuide
PubChem CID139115497
Molecular FormulaC44H21BF15P
Molecular Weight876.41 g/mol
Exact Mass876.12
IUPAC Nametris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-triphenylphosphaniumylethenyl]boranuide
SMILESFc1c(F)c(F)c([B-](/C=C(\c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C44H21BF15P/c46-30-27(31(47)37(53)42(58)36(30)52)45(28-32(48)38(54)43(59)39(55)33(28)49,29-34(50)40(56)44(60)41(57)35(29)51)21-26(22-13-5-1-6-14-22)61(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-21H/b26-21+
InChIKeyNCOUCHTVEVFZBE-YYADALCUSA-N
XLogP9.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.41
LogP ≤ 59.82
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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Frequently Asked Questions

What is the IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-triphenylphosphaniumylethenyl]boranuide?
The IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-triphenylphosphaniumylethenyl]boranuide (CID 139115497) is tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-triphenylphosphaniumylethenyl]boranuide.
What is the SMILES notation for tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-triphenylphosphaniumylethenyl]boranuide?
The canonical SMILES for tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-triphenylphosphaniumylethenyl]boranuide is Fc1c(F)c(F)c([B-](/C=C(\c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-triphenylphosphaniumylethenyl]boranuide?
The InChIKey is NCOUCHTVEVFZBE-YYADALCUSA-N. The full InChI is InChI=1S/C44H21BF15P/c46-30-27(31(47)37(53)42(58)36(30)52)45(28-32(48)38(54)43(59)39(55)33(28)49,29-34(50)40(56)44(60)41(57)35(29)51)21-26(22-13-5-1-6-14-22)61(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-21H/b26-21+.
What are the key properties of tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-triphenylphosphaniumylethenyl]boranuide?
tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-triphenylphosphaniumylethenyl]boranuide has a molecular weight of 876.41 g/mol, XLogP of 9.82, 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)-[(E)-2-phenyl-2-triphenylphosphaniumylethenyl]boranuide is sourced from PubChem (CID 139115497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).