(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C65H48BF20O4P — CID 139734683

IUPAC(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCCCCCOC(=O)C(C(=O)OCCCCCC)=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.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/C41H48O4P.C24BF20/c1-3-5-7-21-31-44-40(42)39(41(43)45-32-22-8-6-4-2)38(34-23-13-9-14-24-34)33-46(35-25-15-10-16-26-35,36-27-17-11-18-28-36)37-29-19-12-20-30-37;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/h9-20,23-30H,3-8,21-22,31-33H2,1-2H3;/q+1;-1
InChIKeyRYYWHAFXJQYRGK-UHFFFAOYSA-N
MW1314.84 g/mol
LogP14.53
Rot. Bonds22

About (4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139734683) has the molecular formula C65H48BF20O4P and a molecular weight of 1314.84 g/mol. Its IUPAC name is (4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139734683
Molecular FormulaC65H48BF20O4P
Molecular Weight1314.84 g/mol
Exact Mass1314.31
IUPAC Name(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCCCCCOC(=O)C(C(=O)OCCCCCC)=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.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/C41H48O4P.C24BF20/c1-3-5-7-21-31-44-40(42)39(41(43)45-32-22-8-6-4-2)38(34-23-13-9-14-24-34)33-46(35-25-15-10-16-26-35,36-27-17-11-18-28-36)37-29-19-12-20-30-37;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/h9-20,23-30H,3-8,21-22,31-33H2,1-2H3;/q+1;-1
InChIKeyRYYWHAFXJQYRGK-UHFFFAOYSA-N
XLogP14.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001314.84
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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'}

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Related Compounds

[2-(4-octadecoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139734249
2-oxooctyl(triphenyl)phosphanium iodide
CID 158193505
hexyl benzoate
CID 23235
hexyl 2-benzhydrylidenebutanoate
CID 174388125
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
pentoxycarbonyl(triphenyl)phosphanium
CID 172731908
CID 162308343
CID 162308343
2-(2-octoxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742034
tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tetraoctylphosphanium
CID 134716571
octadecyl 4-(pyrazin-1-ium-1-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139736962
potassium;hexadecyl benzoate;hydride
CID 174392583

Frequently Asked Questions

What is the IUPAC name of (4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of (4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139734683) is (4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for (4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for (4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCOC(=O)C(C(=O)OCCCCCC)=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.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 (4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is RYYWHAFXJQYRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48O4P.C24BF20/c1-3-5-7-21-31-44-40(42)39(41(43)45-32-22-8-6-4-2)38(34-23-13-9-14-24-34)33-46(35-25-15-10-16-26-35,36-27-17-11-18-28-36)37-29-19-12-20-30-37;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/h9-20,23-30H,3-8,21-22,31-33H2,1-2H3;/q+1;-1.
What are the key properties of (4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1314.84 g/mol, XLogP of 14.53, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139734683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).