6-bromo-1-methylindazole;6-(2-chloro-3-pyridinyl)-1-methylindazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)

C104H92BBrCl2N6O2P4Pd — CID 158216494

About 6-bromo-1-methylindazole;6-(2-chloro-3-pyridinyl)-1-methylindazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)

6-bromo-1-methylindazole;6-(2-chloro-3-pyridinyl)-1-methylindazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane) (PubChem CID 158216494) has the molecular formula C104H92BBrCl2N6O2P4Pd and a molecular weight of 1849.86 g/mol. Its IUPAC name is 6-bromo-1-methylindazole;6-(2-chloro-3-pyridinyl)-1-methylindazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: 6-bromo-1-methylindazole;6-(2-chloro-3-pyridinyl)-1-methylindazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 158216494
• Molecular Formula: C104H92BBrCl2N6O2P4Pd
• Molecular Weight: 1849.86 g/mol
• Exact Mass: 1846.39
• IUPAC Name: 6-bromo-1-methylindazole;6-(2-chloro-3-pyridinyl)-1-methylindazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)
• SMILES: CC1(C)OB(c2cccnc2Cl)OC1(C)C.Cn1ncc2ccc(-c3cccnc3Cl)cc21.Cn1ncc2ccc(Br)cc21.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/4C18H15P.C13H10ClN3.C11H15BClNO2.C8H7BrN2.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17-12-7-9(4-5-10(12)8-16-17)11-3-2-6-15-13(11)14;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13;1-11-8-4-7(9)3-2-6(8)5-10-11;/h4*1-15H;2-8H,1H3;5-7H,1-4H3;2-5H,1H3
• InChIKey: GCSGGBYTMJMCTJ-UHFFFAOYSA-N
• XLogP: 21.44
• TPSA: 79.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1849.86
LogP ≤ 5	21.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-methylindazole;6-(2-chloro-3-pyridinyl)-1-methylindazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of 6-bromo-1-methylindazole;6-(2-chloro-3-pyridinyl)-1-methylindazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane) (CID 158216494) is 6-bromo-1-methylindazole;6-(2-chloro-3-pyridinyl)-1-methylindazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane).

What is the SMILES notation for 6-bromo-1-methylindazole;6-(2-chloro-3-pyridinyl)-1-methylindazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)?

The canonical SMILES for 6-bromo-1-methylindazole;6-(2-chloro-3-pyridinyl)-1-methylindazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane) is CC1(C)OB(c2cccnc2Cl)OC1(C)C.Cn1ncc2ccc(-c3cccnc3Cl)cc21.Cn1ncc2ccc(Br)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 6-bromo-1-methylindazole;6-(2-chloro-3-pyridinyl)-1-methylindazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)?

The InChIKey is GCSGGBYTMJMCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C13H10ClN3.C11H15BClNO2.C8H7BrN2.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17-12-7-9(4-5-10(12)8-16-17)11-3-2-6-15-13(11)14;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13;1-11-8-4-7(9)3-2-6(8)5-10-11;/h4*1-15H;2-8H,1H3;5-7H,1-4H3;2-5H,1H3;.

What are the key properties of 6-bromo-1-methylindazole;6-(2-chloro-3-pyridinyl)-1-methylindazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)?

6-bromo-1-methylindazole;6-(2-chloro-3-pyridinyl)-1-methylindazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane) has a molecular weight of 1849.86 g/mol, XLogP of 21.44, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-methylindazole;6-(2-chloro-3-pyridinyl)-1-methylindazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158216494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).