4-bromo-2-cyclopropyl-6-methylquinolin-3-ol;1-(2-cyclopropyl-3-hydroxy-6-methylquinolin-4-yl)ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)

C116H121BrN2O4P4PdSn — CID 159142201

IUPAC4-bromo-2-cyclopropyl-6-methylquinolin-3-ol;1-(2-cyclopropyl-3-hydroxy-6-methylquinolin-4-yl)ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1c(O)c(C2CC2)nc2ccc(C)cc12.Cc1ccc2nc(C3CC3)c(O)c(Br)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.C15H15NO2.C13H12BrNO.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;1-8-3-6-12-11(7-8)13(9(2)17)15(18)14(16-12)10-4-5-10;1-7-2-5-10-9(6-7)11(14)13(16)12(15-10)8-3-4-8;1-3-5-4-2;3*1-3-4-2;;/h4*1-15H;3,6-7,10,18H,4-5H2,1-2H3;2,5-6,8,16H,3-4H2,1H3;1,4H2,2H3;3*1,3-4H2,2H3;;
InChIKeyKIFNWSMDHNCUOW-UHFFFAOYSA-N
MW2036.18 g/mol
LogP26.92
Rot. Bonds27

About 4-bromo-2-cyclopropyl-6-methylquinolin-3-ol;1-(2-cyclopropyl-3-hydroxy-6-methylquinolin-4-yl)ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)

4-bromo-2-cyclopropyl-6-methylquinolin-3-ol;1-(2-cyclopropyl-3-hydroxy-6-methylquinolin-4-yl)ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane) (PubChem CID 159142201) has the molecular formula C116H121BrN2O4P4PdSn and a molecular weight of 2036.18 g/mol. Its IUPAC name is 4-bromo-2-cyclopropyl-6-methylquinolin-3-ol;1-(2-cyclopropyl-3-hydroxy-6-methylquinolin-4-yl)ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name4-bromo-2-cyclopropyl-6-methylquinolin-3-ol;1-(2-cyclopropyl-3-hydroxy-6-methylquinolin-4-yl)ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)
PubChem CID159142201
Molecular FormulaC116H121BrN2O4P4PdSn
Molecular Weight2036.18 g/mol
Exact Mass2034.55
IUPAC Name4-bromo-2-cyclopropyl-6-methylquinolin-3-ol;1-(2-cyclopropyl-3-hydroxy-6-methylquinolin-4-yl)ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1c(O)c(C2CC2)nc2ccc(C)cc12.Cc1ccc2nc(C3CC3)c(O)c(Br)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.C15H15NO2.C13H12BrNO.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;1-8-3-6-12-11(7-8)13(9(2)17)15(18)14(16-12)10-4-5-10;1-7-2-5-10-9(6-7)11(14)13(16)12(15-10)8-3-4-8;1-3-5-4-2;3*1-3-4-2;;/h4*1-15H;3,6-7,10,18H,4-5H2,1-2H3;2,5-6,8,16H,3-4H2,1H3;1,4H2,2H3;3*1,3-4H2,2H3;;
InChIKeyKIFNWSMDHNCUOW-UHFFFAOYSA-N
XLogP26.92
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms129
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002036.18
LogP ≤ 526.92
H-Bond Donors ≤ 52
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-2-cyclopropyl-6-methylquinolin-3-ol;1-(2-cyclopropyl-3-hydroxy-6-methylquinolin-4-yl)ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)?
The IUPAC name of 4-bromo-2-cyclopropyl-6-methylquinolin-3-ol;1-(2-cyclopropyl-3-hydroxy-6-methylquinolin-4-yl)ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane) (CID 159142201) is 4-bromo-2-cyclopropyl-6-methylquinolin-3-ol;1-(2-cyclopropyl-3-hydroxy-6-methylquinolin-4-yl)ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane).
What is the SMILES notation for 4-bromo-2-cyclopropyl-6-methylquinolin-3-ol;1-(2-cyclopropyl-3-hydroxy-6-methylquinolin-4-yl)ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)?
The canonical SMILES for 4-bromo-2-cyclopropyl-6-methylquinolin-3-ol;1-(2-cyclopropyl-3-hydroxy-6-methylquinolin-4-yl)ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane) is C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1c(O)c(C2CC2)nc2ccc(C)cc12.Cc1ccc2nc(C3CC3)c(O)c(Br)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-2-cyclopropyl-6-methylquinolin-3-ol;1-(2-cyclopropyl-3-hydroxy-6-methylquinolin-4-yl)ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)?
The InChIKey is KIFNWSMDHNCUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C15H15NO2.C13H12BrNO.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;1-8-3-6-12-11(7-8)13(9(2)17)15(18)14(16-12)10-4-5-10;1-7-2-5-10-9(6-7)11(14)13(16)12(15-10)8-3-4-8;1-3-5-4-2;3*1-3-4-2;;/h4*1-15H;3,6-7,10,18H,4-5H2,1-2H3;2,5-6,8,16H,3-4H2,1H3;1,4H2,2H3;3*1,3-4H2,2H3;;.
What are the key properties of 4-bromo-2-cyclopropyl-6-methylquinolin-3-ol;1-(2-cyclopropyl-3-hydroxy-6-methylquinolin-4-yl)ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)?
4-bromo-2-cyclopropyl-6-methylquinolin-3-ol;1-(2-cyclopropyl-3-hydroxy-6-methylquinolin-4-yl)ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane) has a molecular weight of 2036.18 g/mol, XLogP of 26.92, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-cyclopropyl-6-methylquinolin-3-ol;1-(2-cyclopropyl-3-hydroxy-6-methylquinolin-4-yl)ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159142201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).