[2-(4-octadecoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C69H58BF20O3P — CID 139734249

IUPAC[2-(4-octadecoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C45H58O3P.C24BF20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-37-48-45(47)40-35-33-39(34-36-40)44(46)38-49(41-27-20-17-21-28-41,42-29-22-18-23-30-42)43-31-24-19-25-32-43;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33/h17-25,27-36H,2-16,26,37-38H2,1H3;/q+1;-1
InChIKeyJRKVCGADWKKWCO-UHFFFAOYSA-N
MW1356.97 g/mol
LogP17.13
Rot. Bonds28

About [2-(4-octadecoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

[2-(4-octadecoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139734249) has the molecular formula C69H58BF20O3P and a molecular weight of 1356.97 g/mol. Its IUPAC name is [2-(4-octadecoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name[2-(4-octadecoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139734249
Molecular FormulaC69H58BF20O3P
Molecular Weight1356.97 g/mol
Exact Mass1356.39
IUPAC Name[2-(4-octadecoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C45H58O3P.C24BF20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-37-48-45(47)40-35-33-39(34-36-40)44(46)38-49(41-27-20-17-21-28-41,42-29-22-18-23-30-42)43-31-24-19-25-32-43;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33/h17-25,27-36H,2-16,26,37-38H2,1H3;/q+1;-1
InChIKeyJRKVCGADWKKWCO-UHFFFAOYSA-N
XLogP17.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001356.97
LogP ≤ 517.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139734683
octadecyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742998
hexyl benzoate
CID 23235
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
octadecyl 4-(pyrazin-1-ium-1-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139736962
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
1-O-nonyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate
CID 91732168

Frequently Asked Questions

What is the IUPAC name of [2-(4-octadecoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of [2-(4-octadecoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139734249) is [2-(4-octadecoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for [2-(4-octadecoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for [2-(4-octadecoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(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 [2-(4-octadecoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is JRKVCGADWKKWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58O3P.C24BF20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-37-48-45(47)40-35-33-39(34-36-40)44(46)38-49(41-27-20-17-21-28-41,42-29-22-18-23-30-42)43-31-24-19-25-32-43;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33/h17-25,27-36H,2-16,26,37-38H2,1H3;/q+1;-1.
What are the key properties of [2-(4-octadecoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
[2-(4-octadecoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1356.97 g/mol, XLogP of 17.13, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-octadecoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139734249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).