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

C111H105BBrCl2N5O4P4Pd — CID 158954147

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

tert-butyl 5-bromo-3-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-3-methyl-1H-isoindole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane) (PubChem CID 158954147) has the molecular formula C111H105BBrCl2N5O4P4Pd and a molecular weight of 1965.03 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-3-methyl-1H-isoindole;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-3-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-3-methyl-1H-isoindole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 158954147
• Molecular Formula: C111H105BBrCl2N5O4P4Pd
• Molecular Weight: 1965.03 g/mol
• Exact Mass: 1961.48
• IUPAC Name: tert-butyl 5-bromo-3-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-3-methyl-1H-isoindole;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.CC1=NCc2ccc(-c3cccnc3Cl)cc21.Cc1nn(C(=O)OC(C)(C)C)c2ccc(Br)cc12.[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.C14H11ClN2.C13H15BrN2O2.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;1-9-13-7-10(4-5-11(13)8-17-9)12-3-2-6-16-14(12)15;1-8-10-7-9(14)5-6-11(10)16(15-8)12(17)18-13(2,3)4;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13;;/h4*1-15H;2-7H,8H2,1H3;5-7H,1-4H3;5-7H,1-4H3;1H4
• InChIKey: JLULJTDAJPUZLX-UHFFFAOYSA-N
• XLogP: 24.06
• TPSA: 100.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1965.03
LogP ≤ 5	24.06
H-Bond Donors ≤ 5	0
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-3-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-3-methyl-1H-isoindole;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-3-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-3-methyl-1H-isoindole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane) (CID 158954147) is tert-butyl 5-bromo-3-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-3-methyl-1H-isoindole;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-3-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-3-methyl-1H-isoindole;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-3-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-3-methyl-1H-isoindole;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.CC1=NCc2ccc(-c3cccnc3Cl)cc21.Cc1nn(C(=O)OC(C)(C)C)c2ccc(Br)cc12.[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-3-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-3-methyl-1H-isoindole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane)?

The InChIKey is JLULJTDAJPUZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C14H11ClN2.C13H15BrN2O2.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;1-9-13-7-10(4-5-11(13)8-17-9)12-3-2-6-16-14(12)15;1-8-10-7-9(14)5-6-11(10)16(15-8)12(17)18-13(2,3)4;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13;;/h4*1-15H;2-7H,8H2,1H3;5-7H,1-4H3;5-7H,1-4H3;1H4;.

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

tert-butyl 5-bromo-3-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-3-methyl-1H-isoindole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane) has a molecular weight of 1965.03 g/mol, XLogP of 24.06, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-bromo-3-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-3-methyl-1H-isoindole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158954147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).