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

C107H96BBrCl2N6O4P4Pd — CID 159157612

IUPACtert-butyl 5-bromoindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)
SMILESCC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.CC1(C)OB(c2cccnc2Cl)OC1(C)C.Clc1ncccc1-c1ccc2[nH]ncc2c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C12H13BrN2O2.C12H8ClN3.C11H15BClNO2.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;13-12-10(2-1-5-14-12)8-3-4-11-9(6-8)7-15-16-11;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13;/h4*1-15H;4-7H,1-3H3;1-7H,(H,15,16);5-7H,1-4H3;
InChIKeyKKBYLZXUEHLLAH-UHFFFAOYSA-N
MW1921.92 g/mol
LogP22.67
Rot. Bonds14

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

tert-butyl 5-bromoindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane) (PubChem CID 159157612) has the molecular formula C107H96BBrCl2N6O4P4Pd and a molecular weight of 1921.92 g/mol. Its IUPAC name is tert-butyl 5-bromoindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Nametert-butyl 5-bromoindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)
PubChem CID159157612
Molecular FormulaC107H96BBrCl2N6O4P4Pd
Molecular Weight1921.92 g/mol
Exact Mass1918.41
IUPAC Nametert-butyl 5-bromoindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)
SMILESCC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.CC1(C)OB(c2cccnc2Cl)OC1(C)C.Clc1ncccc1-c1ccc2[nH]ncc2c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C12H13BrN2O2.C12H8ClN3.C11H15BClNO2.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;13-12-10(2-1-5-14-12)8-3-4-11-9(6-8)7-15-16-11;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13;/h4*1-15H;4-7H,1-3H3;1-7H,(H,15,16);5-7H,1-4H3;
InChIKeyKKBYLZXUEHLLAH-UHFFFAOYSA-N
XLogP22.67
TPSA117.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001921.92
LogP ≤ 522.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

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;palladium;tetrakis(triphenylphosphane)
CID 157091690
5-Bromo-2-ethylindazole;5-(2-chloro-3-pyridinyl)-2-ethylindazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane)
CID 157148199
N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-phenylpropan-2-yl]-methylboronamidic acid;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)-methylsulfonylamino]-3-phenylpropan-2-yl]-methylboronamidic acid;tert-butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane;methanesulfonyl chloride;phenylboronic acid
CID 157279990
5-Bromo-1-methylindazole;5-(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 157361723
5-Bromo-1-ethylindazole;5-(2-chloro-3-pyridinyl)-1-ethylindazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane)
CID 157647391
3-bromo-2-chloropyridine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-1H-indazole;methane;palladium;tetrakis(triphenylphosphane)
CID 157704518
tert-butyl 5-bromo-6-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-6-methyl-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)
CID 157926427
tert-butyl 5-bromo-6-methylindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-6-methyl-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane)
CID 157930413
3-bromo-4-methylpyridine;1-methyl-5-(4-methyl-3-pyridinyl)-3-[(E)-2-phenylethenyl]indazole;1-methyl-3-[(E)-2-phenylethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4-methyl-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole
CID 158090129
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;palladium;tetrakis(triphenylphosphane)
CID 158157183
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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromoindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of tert-butyl 5-bromoindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane) (CID 159157612) is tert-butyl 5-bromoindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for tert-butyl 5-bromoindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for tert-butyl 5-bromoindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane) is CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.CC1(C)OB(c2cccnc2Cl)OC1(C)C.Clc1ncccc1-c1ccc2[nH]ncc2c1.[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-bromoindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)?
The InChIKey is KKBYLZXUEHLLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C12H13BrN2O2.C12H8ClN3.C11H15BClNO2.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;13-12-10(2-1-5-14-12)8-3-4-11-9(6-8)7-15-16-11;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13;/h4*1-15H;4-7H,1-3H3;1-7H,(H,15,16);5-7H,1-4H3;.
What are the key properties of tert-butyl 5-bromoindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)?
tert-butyl 5-bromoindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane) has a molecular weight of 1921.92 g/mol, XLogP of 22.67, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromoindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159157612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).