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

C112H111BrF6N2O4P4PdSn — CID 157217923

IUPAC4-bromo-3-methoxy-2-(trifluoromethyl)quinoline;1-[3-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.COc1c(C(F)(F)F)nc2ccccc2c1Br.COc1c(C(F)(F)F)nc2ccccc2c1C(C)=O.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C13H10F3NO2.C11H7BrF3NO.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;1-7(18)10-8-5-3-4-6-9(8)17-12(11(10)19-2)13(14,15)16;1-17-9-8(12)6-4-2-3-5-7(6)16-10(9)11(13,14)15;1-3-5-4-2;3*1-3-4-2;;/h4*1-15H;3-6H,1-2H3;2-5H,1H3;1,4H2,2H3;3*1,3-4H2,2H3;;
InChIKeyASQFSRYTWSPDNP-UHFFFAOYSA-N
MW2092.05 g/mol
LogP27.19
Rot. Bonds27

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

4-bromo-3-methoxy-2-(trifluoromethyl)quinoline;1-[3-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane) (PubChem CID 157217923) has the molecular formula C112H111BrF6N2O4P4PdSn and a molecular weight of 2092.05 g/mol. Its IUPAC name is 4-bromo-3-methoxy-2-(trifluoromethyl)quinoline;1-[3-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name4-bromo-3-methoxy-2-(trifluoromethyl)quinoline;1-[3-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)
PubChem CID157217923
Molecular FormulaC112H111BrF6N2O4P4PdSn
Molecular Weight2092.05 g/mol
Exact Mass2090.46
IUPAC Name4-bromo-3-methoxy-2-(trifluoromethyl)quinoline;1-[3-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.COc1c(C(F)(F)F)nc2ccccc2c1Br.COc1c(C(F)(F)F)nc2ccccc2c1C(C)=O.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C13H10F3NO2.C11H7BrF3NO.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;1-7(18)10-8-5-3-4-6-9(8)17-12(11(10)19-2)13(14,15)16;1-17-9-8(12)6-4-2-3-5-7(6)16-10(9)11(13,14)15;1-3-5-4-2;3*1-3-4-2;;/h4*1-15H;3-6H,1-2H3;2-5H,1H3;1,4H2,2H3;3*1,3-4H2,2H3;;
InChIKeyASQFSRYTWSPDNP-UHFFFAOYSA-N
XLogP27.19
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms131
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002092.05
LogP ≤ 527.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-3-methoxy-2-(trifluoromethyl)quinoline;1-[3-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)?
The IUPAC name of 4-bromo-3-methoxy-2-(trifluoromethyl)quinoline;1-[3-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane) (CID 157217923) is 4-bromo-3-methoxy-2-(trifluoromethyl)quinoline;1-[3-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane).
What is the SMILES notation for 4-bromo-3-methoxy-2-(trifluoromethyl)quinoline;1-[3-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)?
The canonical SMILES for 4-bromo-3-methoxy-2-(trifluoromethyl)quinoline;1-[3-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane) is C=C(OCC)[Sn](CCCC)(CCCC)CCCC.COc1c(C(F)(F)F)nc2ccccc2c1Br.COc1c(C(F)(F)F)nc2ccccc2c1C(C)=O.[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-3-methoxy-2-(trifluoromethyl)quinoline;1-[3-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)?
The InChIKey is ASQFSRYTWSPDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C13H10F3NO2.C11H7BrF3NO.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;1-7(18)10-8-5-3-4-6-9(8)17-12(11(10)19-2)13(14,15)16;1-17-9-8(12)6-4-2-3-5-7(6)16-10(9)11(13,14)15;1-3-5-4-2;3*1-3-4-2;;/h4*1-15H;3-6H,1-2H3;2-5H,1H3;1,4H2,2H3;3*1,3-4H2,2H3;;.
What are the key properties of 4-bromo-3-methoxy-2-(trifluoromethyl)quinoline;1-[3-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)?
4-bromo-3-methoxy-2-(trifluoromethyl)quinoline;1-[3-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane) has a molecular weight of 2092.05 g/mol, XLogP of 27.19, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-2-(trifluoromethyl)quinoline;1-[3-methoxy-2-(trifluoromethyl)quinolin-4-yl]ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane) is sourced from PubChem (CID 157217923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).