tert-butyl 5-bromo-7-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-7-methyl-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane)

C110H104BBrCl2N6O4P4Pd — CID 159182846

About tert-butyl 5-bromo-7-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-7-methyl-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane)

tert-butyl 5-bromo-7-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-7-methyl-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane) (PubChem CID 159182846) has the molecular formula C110H104BBrCl2N6O4P4Pd and a molecular weight of 1966.02 g/mol. Its IUPAC name is tert-butyl 5-bromo-7-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-7-methyl-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: tert-butyl 5-bromo-7-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-7-methyl-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 159182846
• Molecular Formula: C110H104BBrCl2N6O4P4Pd
• Molecular Weight: 1966.02 g/mol
• Exact Mass: 1962.48
• IUPAC Name: tert-butyl 5-bromo-7-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-7-methyl-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane)
• SMILES: C.CC1(C)OB(c2cccnc2Cl)OC1(C)C.Cc1cc(-c2cccnc2Cl)cc2cn[nH]c12.Cc1cc(Br)cc2cnn(C(=O)OC(C)(C)C)c12.[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.C13H15BrN2O2.C13H10ClN3.C11H15BClNO2.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;1-8-5-10(14)6-9-7-15-16(11(8)9)12(17)18-13(2,3)4;1-8-5-9(6-10-7-16-17-12(8)10)11-3-2-4-15-13(11)14;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13;;/h4*1-15H;5-7H,1-4H3;2-7H,1H3,(H,16,17);5-7H,1-4H3;1H4
• InChIKey: KNCRPDUKUIADAQ-UHFFFAOYSA-N
• XLogP: 23.92
• TPSA: 117.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1966.02
LogP ≤ 5	23.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 tert-butyl 5-bromo-7-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-7-methyl-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of tert-butyl 5-bromo-7-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-7-methyl-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane) (CID 159182846) is tert-butyl 5-bromo-7-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-7-methyl-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane).

What is the SMILES notation for tert-butyl 5-bromo-7-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-7-methyl-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane)?

The canonical SMILES for tert-butyl 5-bromo-7-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-7-methyl-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane) is C.CC1(C)OB(c2cccnc2Cl)OC1(C)C.Cc1cc(-c2cccnc2Cl)cc2cn[nH]c12.Cc1cc(Br)cc2cnn(C(=O)OC(C)(C)C)c12.[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 tert-butyl 5-bromo-7-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-7-methyl-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane)?

The InChIKey is KNCRPDUKUIADAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C13H15BrN2O2.C13H10ClN3.C11H15BClNO2.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;1-8-5-10(14)6-9-7-15-16(11(8)9)12(17)18-13(2,3)4;1-8-5-9(6-10-7-16-17-12(8)10)11-3-2-4-15-13(11)14;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13;;/h4*1-15H;5-7H,1-4H3;2-7H,1H3,(H,16,17);5-7H,1-4H3;1H4;.

What are the key properties of tert-butyl 5-bromo-7-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-7-methyl-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane)?

tert-butyl 5-bromo-7-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-7-methyl-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane) has a molecular weight of 1966.02 g/mol, XLogP of 23.92, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-bromo-7-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-7-methyl-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159182846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).