2-bromophenol;methane;2-(1-methylpyrrol-2-yl)phenol;1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;palladium;tetrakis(triphenylphosphane)

C101H98BBrN2O4P4Pd — CID 158133006

IUPAC2-bromophenol;methane;2-(1-methylpyrrol-2-yl)phenol;1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;palladium;tetrakis(triphenylphosphane)
SMILESC.Cn1cccc1-c1ccccc1O.Cn1cccc1B1OC(C)(C)C(C)(C)O1.Oc1ccccc1Br.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C11H18BNO2.C11H11NO.C6H5BrO.CH4.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)11(3,4)15-12(14-10)9-7-6-8-13(9)5;1-12-8-4-6-10(12)9-5-2-3-7-11(9)13;7-5-3-1-2-4-6(5)8;;/h4*1-15H;6-8H,1-5H3;2-8,13H,1H3;1-4,8H;1H4;
InChIKeyFSZWVGQBZLNATH-UHFFFAOYSA-N
MW1724.94 g/mol
LogP20.29
Rot. Bonds14

About 2-bromophenol;methane;2-(1-methylpyrrol-2-yl)phenol;1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;palladium;tetrakis(triphenylphosphane)

2-bromophenol;methane;2-(1-methylpyrrol-2-yl)phenol;1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;palladium;tetrakis(triphenylphosphane) (PubChem CID 158133006) has the molecular formula C101H98BBrN2O4P4Pd and a molecular weight of 1724.94 g/mol. Its IUPAC name is 2-bromophenol;methane;2-(1-methylpyrrol-2-yl)phenol;1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name2-bromophenol;methane;2-(1-methylpyrrol-2-yl)phenol;1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;palladium;tetrakis(triphenylphosphane)
PubChem CID158133006
Molecular FormulaC101H98BBrN2O4P4Pd
Molecular Weight1724.94 g/mol
Exact Mass1722.48
IUPAC Name2-bromophenol;methane;2-(1-methylpyrrol-2-yl)phenol;1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;palladium;tetrakis(triphenylphosphane)
SMILESC.Cn1cccc1-c1ccccc1O.Cn1cccc1B1OC(C)(C)C(C)(C)O1.Oc1ccccc1Br.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C11H18BNO2.C11H11NO.C6H5BrO.CH4.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)11(3,4)15-12(14-10)9-7-6-8-13(9)5;1-12-8-4-6-10(12)9-5-2-3-7-11(9)13;7-5-3-1-2-4-6(5)8;;/h4*1-15H;6-8H,1-5H3;2-8,13H,1H3;1-4,8H;1H4;
InChIKeyFSZWVGQBZLNATH-UHFFFAOYSA-N
XLogP20.29
TPSA68.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001724.94
LogP ≤ 520.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromophenol;methane;2-(1-methylpyrrol-2-yl)phenol;1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of 2-bromophenol;methane;2-(1-methylpyrrol-2-yl)phenol;1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;palladium;tetrakis(triphenylphosphane) (CID 158133006) is 2-bromophenol;methane;2-(1-methylpyrrol-2-yl)phenol;1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for 2-bromophenol;methane;2-(1-methylpyrrol-2-yl)phenol;1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for 2-bromophenol;methane;2-(1-methylpyrrol-2-yl)phenol;1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;palladium;tetrakis(triphenylphosphane) is C.Cn1cccc1-c1ccccc1O.Cn1cccc1B1OC(C)(C)C(C)(C)O1.Oc1ccccc1Br.[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 2-bromophenol;methane;2-(1-methylpyrrol-2-yl)phenol;1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;palladium;tetrakis(triphenylphosphane)?
The InChIKey is FSZWVGQBZLNATH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C11H18BNO2.C11H11NO.C6H5BrO.CH4.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)11(3,4)15-12(14-10)9-7-6-8-13(9)5;1-12-8-4-6-10(12)9-5-2-3-7-11(9)13;7-5-3-1-2-4-6(5)8;;/h4*1-15H;6-8H,1-5H3;2-8,13H,1H3;1-4,8H;1H4;.
What are the key properties of 2-bromophenol;methane;2-(1-methylpyrrol-2-yl)phenol;1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;palladium;tetrakis(triphenylphosphane)?
2-bromophenol;methane;2-(1-methylpyrrol-2-yl)phenol;1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;palladium;tetrakis(triphenylphosphane) has a molecular weight of 1724.94 g/mol, XLogP of 20.29, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromophenol;methane;2-(1-methylpyrrol-2-yl)phenol;1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158133006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).