4-bromo-6-methoxy-2-(trifluoromethyl)quinolin-3-ol;1-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)

C112H111BrF6N2O6P4PdSn — CID 157348303

IUPAC4-bromo-6-methoxy-2-(trifluoromethyl)quinolin-3-ol;1-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.COc1ccc2nc(C(F)(F)F)c(O)c(Br)c2c1.COc1ccc2nc(C(F)(F)F)c(O)c(C(C)=O)c2c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C13H10F3NO3.C11H7BrF3NO2.C4H7O.3C4H9.Pd.Sn/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(18)10-8-5-7(20-2)3-4-9(8)17-12(11(10)19)13(14,15)16;1-18-5-2-3-7-6(4-5)8(12)9(17)10(16-7)11(13,14)15;1-3-5-4-2;3*1-3-4-2;;/h4*1-15H;3-5,19H,1-2H3;2-4,17H,1H3;1,4H2,2H3;3*1,3-4H2,2H3;;
InChIKeyBHFRQBFFXGRBCI-UHFFFAOYSA-N
MW2124.05 g/mol
LogP26.60
Rot. Bonds27

About 4-bromo-6-methoxy-2-(trifluoromethyl)quinolin-3-ol;1-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)

4-bromo-6-methoxy-2-(trifluoromethyl)quinolin-3-ol;1-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane) (PubChem CID 157348303) has the molecular formula C112H111BrF6N2O6P4PdSn and a molecular weight of 2124.05 g/mol. Its IUPAC name is 4-bromo-6-methoxy-2-(trifluoromethyl)quinolin-3-ol;1-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name4-bromo-6-methoxy-2-(trifluoromethyl)quinolin-3-ol;1-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)
PubChem CID157348303
Molecular FormulaC112H111BrF6N2O6P4PdSn
Molecular Weight2124.05 g/mol
Exact Mass2122.45
IUPAC Name4-bromo-6-methoxy-2-(trifluoromethyl)quinolin-3-ol;1-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.COc1ccc2nc(C(F)(F)F)c(O)c(Br)c2c1.COc1ccc2nc(C(F)(F)F)c(O)c(C(C)=O)c2c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C13H10F3NO3.C11H7BrF3NO2.C4H7O.3C4H9.Pd.Sn/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(18)10-8-5-7(20-2)3-4-9(8)17-12(11(10)19)13(14,15)16;1-18-5-2-3-7-6(4-5)8(12)9(17)10(16-7)11(13,14)15;1-3-5-4-2;3*1-3-4-2;;/h4*1-15H;3-5,19H,1-2H3;2-4,17H,1H3;1,4H2,2H3;3*1,3-4H2,2H3;;
InChIKeyBHFRQBFFXGRBCI-UHFFFAOYSA-N
XLogP26.60
TPSA111.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002124.05
LogP ≤ 526.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methoxy-2-(trifluoromethyl)quinolin-3-ol;1-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)?
The IUPAC name of 4-bromo-6-methoxy-2-(trifluoromethyl)quinolin-3-ol;1-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane) (CID 157348303) is 4-bromo-6-methoxy-2-(trifluoromethyl)quinolin-3-ol;1-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane).
What is the SMILES notation for 4-bromo-6-methoxy-2-(trifluoromethyl)quinolin-3-ol;1-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)?
The canonical SMILES for 4-bromo-6-methoxy-2-(trifluoromethyl)quinolin-3-ol;1-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane) is C=C(OCC)[Sn](CCCC)(CCCC)CCCC.COc1ccc2nc(C(F)(F)F)c(O)c(Br)c2c1.COc1ccc2nc(C(F)(F)F)c(O)c(C(C)=O)c2c1.[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 4-bromo-6-methoxy-2-(trifluoromethyl)quinolin-3-ol;1-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)?
The InChIKey is BHFRQBFFXGRBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C13H10F3NO3.C11H7BrF3NO2.C4H7O.3C4H9.Pd.Sn/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(18)10-8-5-7(20-2)3-4-9(8)17-12(11(10)19)13(14,15)16;1-18-5-2-3-7-6(4-5)8(12)9(17)10(16-7)11(13,14)15;1-3-5-4-2;3*1-3-4-2;;/h4*1-15H;3-5,19H,1-2H3;2-4,17H,1H3;1,4H2,2H3;3*1,3-4H2,2H3;;.
What are the key properties of 4-bromo-6-methoxy-2-(trifluoromethyl)quinolin-3-ol;1-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)?
4-bromo-6-methoxy-2-(trifluoromethyl)quinolin-3-ol;1-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane) has a molecular weight of 2124.05 g/mol, XLogP of 26.60, 27 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methoxy-2-(trifluoromethyl)quinolin-3-ol;1-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane) is sourced from PubChem (CID 157348303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).