2-bromopyridine;2-(9,9-dimethylxanthen-2-yl)pyridine;2-(9,9-dimethylxanthen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium;tetrakis(triphenylphosphane)

C119H110BBrN2O4P4Pd — CID 158191293

IUPAC2-bromopyridine;2-(9,9-dimethylxanthen-2-yl)pyridine;2-(9,9-dimethylxanthen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium;tetrakis(triphenylphosphane)
SMILESBrc1ccccn1.C.CC1(C)c2ccccc2Oc2ccc(-c3ccccn3)cc21.CC1(C)c2ccccc2Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H25BO3.C20H17NO.4C18H15P.C5H4BrN.CH4.Pd/c1-19(2)15-9-7-8-10-17(15)23-18-12-11-14(13-16(18)19)22-24-20(3,4)21(5,6)25-22;1-20(2)15-7-3-4-9-18(15)22-19-11-10-14(13-16(19)20)17-8-5-6-12-21-17;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-5-3-1-2-4-7-5;;/h7-13H,1-6H3;3-13H,1-2H3;4*1-15H;1-4H;1H4;
InChIKeyFZUBDNRXQIYUHN-UHFFFAOYSA-N
MW1953.23 g/mol
LogP25.85
Rot. Bonds14

About 2-bromopyridine;2-(9,9-dimethylxanthen-2-yl)pyridine;2-(9,9-dimethylxanthen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium;tetrakis(triphenylphosphane)

2-bromopyridine;2-(9,9-dimethylxanthen-2-yl)pyridine;2-(9,9-dimethylxanthen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium;tetrakis(triphenylphosphane) (PubChem CID 158191293) has the molecular formula C119H110BBrN2O4P4Pd and a molecular weight of 1953.23 g/mol. Its IUPAC name is 2-bromopyridine;2-(9,9-dimethylxanthen-2-yl)pyridine;2-(9,9-dimethylxanthen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name2-bromopyridine;2-(9,9-dimethylxanthen-2-yl)pyridine;2-(9,9-dimethylxanthen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium;tetrakis(triphenylphosphane)
PubChem CID158191293
Molecular FormulaC119H110BBrN2O4P4Pd
Molecular Weight1953.23 g/mol
Exact Mass1950.57
IUPAC Name2-bromopyridine;2-(9,9-dimethylxanthen-2-yl)pyridine;2-(9,9-dimethylxanthen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium;tetrakis(triphenylphosphane)
SMILESBrc1ccccn1.C.CC1(C)c2ccccc2Oc2ccc(-c3ccccn3)cc21.CC1(C)c2ccccc2Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H25BO3.C20H17NO.4C18H15P.C5H4BrN.CH4.Pd/c1-19(2)15-9-7-8-10-17(15)23-18-12-11-14(13-16(18)19)22-24-20(3,4)21(5,6)25-22;1-20(2)15-7-3-4-9-18(15)22-19-11-10-14(13-16(19)20)17-8-5-6-12-21-17;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-5-3-1-2-4-7-5;;/h7-13H,1-6H3;3-13H,1-2H3;4*1-15H;1-4H;1H4;
InChIKeyFZUBDNRXQIYUHN-UHFFFAOYSA-N
XLogP25.85
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001953.23
LogP ≤ 525.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-bromopyridine;2-(9,9-dimethylxanthen-2-yl)pyridine;2-(9,9-dimethylxanthen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of 2-bromopyridine;2-(9,9-dimethylxanthen-2-yl)pyridine;2-(9,9-dimethylxanthen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium;tetrakis(triphenylphosphane) (CID 158191293) is 2-bromopyridine;2-(9,9-dimethylxanthen-2-yl)pyridine;2-(9,9-dimethylxanthen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for 2-bromopyridine;2-(9,9-dimethylxanthen-2-yl)pyridine;2-(9,9-dimethylxanthen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for 2-bromopyridine;2-(9,9-dimethylxanthen-2-yl)pyridine;2-(9,9-dimethylxanthen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium;tetrakis(triphenylphosphane) is Brc1ccccn1.C.CC1(C)c2ccccc2Oc2ccc(-c3ccccn3)cc21.CC1(C)c2ccccc2Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.[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-bromopyridine;2-(9,9-dimethylxanthen-2-yl)pyridine;2-(9,9-dimethylxanthen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium;tetrakis(triphenylphosphane)?
The InChIKey is FZUBDNRXQIYUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BO3.C20H17NO.4C18H15P.C5H4BrN.CH4.Pd/c1-19(2)15-9-7-8-10-17(15)23-18-12-11-14(13-16(18)19)22-24-20(3,4)21(5,6)25-22;1-20(2)15-7-3-4-9-18(15)22-19-11-10-14(13-16(19)20)17-8-5-6-12-21-17;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-5-3-1-2-4-7-5;;/h7-13H,1-6H3;3-13H,1-2H3;4*1-15H;1-4H;1H4;.
What are the key properties of 2-bromopyridine;2-(9,9-dimethylxanthen-2-yl)pyridine;2-(9,9-dimethylxanthen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium;tetrakis(triphenylphosphane)?
2-bromopyridine;2-(9,9-dimethylxanthen-2-yl)pyridine;2-(9,9-dimethylxanthen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium;tetrakis(triphenylphosphane) has a molecular weight of 1953.23 g/mol, XLogP of 25.85, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine;2-(9,9-dimethylxanthen-2-yl)pyridine;2-(9,9-dimethylxanthen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158191293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).