1-(4-bromophenyl)-4-ethyl-2,6-dioxabicyclo[2.2.2]octane;4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane;palladium;(3,4,5-trifluorophenyl)boronic acid;tetrakis(triphenylphosphane)

C112H100BBrF6O6P4Pd — CID 159945373

IUPAC1-(4-bromophenyl)-4-ethyl-2,6-dioxabicyclo[2.2.2]octane;4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane;palladium;(3,4,5-trifluorophenyl)boronic acid;tetrakis(triphenylphosphane)
SMILESCCC12CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)(OC1)OC2.CCC12CCC(c3ccc(Br)cc3)(OC1)OC2.OB(O)c1cc(F)c(F)c(F)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H19F3O2.4C18H15P.C14H17BrO2.C6H4BF3O2.Pd/c1-2-19-7-8-20(24-11-19,25-12-19)15-5-3-13(4-6-15)14-9-16(21)18(23)17(22)10-14;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-13-7-8-14(16-9-13,17-10-13)11-3-5-12(15)6-4-11;8-4-1-3(7(11)12)2-5(9)6(4)10;/h3-6,9-10H,2,7-8,11-12H2,1H3;4*1-15H;3-6H,2,7-10H2,1H3;1-2,11-12H;
InChIKeyOBKKAOBJYSWSBM-UHFFFAOYSA-N
MW1977.05 g/mol
LogP22.56
Rot. Bonds18

About 1-(4-bromophenyl)-4-ethyl-2,6-dioxabicyclo[2.2.2]octane;4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane;palladium;(3,4,5-trifluorophenyl)boronic acid;tetrakis(triphenylphosphane)

1-(4-bromophenyl)-4-ethyl-2,6-dioxabicyclo[2.2.2]octane;4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane;palladium;(3,4,5-trifluorophenyl)boronic acid;tetrakis(triphenylphosphane) (PubChem CID 159945373) has the molecular formula C112H100BBrF6O6P4Pd and a molecular weight of 1977.05 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-ethyl-2,6-dioxabicyclo[2.2.2]octane;4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane;palladium;(3,4,5-trifluorophenyl)boronic acid;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name1-(4-bromophenyl)-4-ethyl-2,6-dioxabicyclo[2.2.2]octane;4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane;palladium;(3,4,5-trifluorophenyl)boronic acid;tetrakis(triphenylphosphane)
PubChem CID159945373
Molecular FormulaC112H100BBrF6O6P4Pd
Molecular Weight1977.05 g/mol
Exact Mass1974.47
IUPAC Name1-(4-bromophenyl)-4-ethyl-2,6-dioxabicyclo[2.2.2]octane;4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane;palladium;(3,4,5-trifluorophenyl)boronic acid;tetrakis(triphenylphosphane)
SMILESCCC12CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)(OC1)OC2.CCC12CCC(c3ccc(Br)cc3)(OC1)OC2.OB(O)c1cc(F)c(F)c(F)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H19F3O2.4C18H15P.C14H17BrO2.C6H4BF3O2.Pd/c1-2-19-7-8-20(24-11-19,25-12-19)15-5-3-13(4-6-15)14-9-16(21)18(23)17(22)10-14;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-13-7-8-14(16-9-13,17-10-13)11-3-5-12(15)6-4-11;8-4-1-3(7(11)12)2-5(9)6(4)10;/h3-6,9-10H,2,7-8,11-12H2,1H3;4*1-15H;3-6H,2,7-10H2,1H3;1-2,11-12H;
InChIKeyOBKKAOBJYSWSBM-UHFFFAOYSA-N
XLogP22.56
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms131
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001977.05
LogP ≤ 522.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)-4-ethyl-2,6-dioxabicyclo[2.2.2]octane;4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane;palladium;(3,4,5-trifluorophenyl)boronic acid;tetrakis(triphenylphosphane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-ethyl-2,6-dioxabicyclo[2.2.2]octane;4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane;palladium;(3,4,5-trifluorophenyl)boronic acid;tetrakis(triphenylphosphane)?
The IUPAC name of 1-(4-bromophenyl)-4-ethyl-2,6-dioxabicyclo[2.2.2]octane;4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane;palladium;(3,4,5-trifluorophenyl)boronic acid;tetrakis(triphenylphosphane) (CID 159945373) is 1-(4-bromophenyl)-4-ethyl-2,6-dioxabicyclo[2.2.2]octane;4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane;palladium;(3,4,5-trifluorophenyl)boronic acid;tetrakis(triphenylphosphane).
What is the SMILES notation for 1-(4-bromophenyl)-4-ethyl-2,6-dioxabicyclo[2.2.2]octane;4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane;palladium;(3,4,5-trifluorophenyl)boronic acid;tetrakis(triphenylphosphane)?
The canonical SMILES for 1-(4-bromophenyl)-4-ethyl-2,6-dioxabicyclo[2.2.2]octane;4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane;palladium;(3,4,5-trifluorophenyl)boronic acid;tetrakis(triphenylphosphane) is CCC12CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)(OC1)OC2.CCC12CCC(c3ccc(Br)cc3)(OC1)OC2.OB(O)c1cc(F)c(F)c(F)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-ethyl-2,6-dioxabicyclo[2.2.2]octane;4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane;palladium;(3,4,5-trifluorophenyl)boronic acid;tetrakis(triphenylphosphane)?
The InChIKey is OBKKAOBJYSWSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O2.4C18H15P.C14H17BrO2.C6H4BF3O2.Pd/c1-2-19-7-8-20(24-11-19,25-12-19)15-5-3-13(4-6-15)14-9-16(21)18(23)17(22)10-14;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-13-7-8-14(16-9-13,17-10-13)11-3-5-12(15)6-4-11;8-4-1-3(7(11)12)2-5(9)6(4)10;/h3-6,9-10H,2,7-8,11-12H2,1H3;4*1-15H;3-6H,2,7-10H2,1H3;1-2,11-12H;.
What are the key properties of 1-(4-bromophenyl)-4-ethyl-2,6-dioxabicyclo[2.2.2]octane;4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane;palladium;(3,4,5-trifluorophenyl)boronic acid;tetrakis(triphenylphosphane)?
1-(4-bromophenyl)-4-ethyl-2,6-dioxabicyclo[2.2.2]octane;4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane;palladium;(3,4,5-trifluorophenyl)boronic acid;tetrakis(triphenylphosphane) has a molecular weight of 1977.05 g/mol, XLogP of 22.56, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-ethyl-2,6-dioxabicyclo[2.2.2]octane;4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane;palladium;(3,4,5-trifluorophenyl)boronic acid;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159945373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).