2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;2,6-dichloropyridine;palladium;tetrakis(triphenylphosphane)

C123H131BCl2N8O5P4Pd — CID 159630540

About 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;2,6-dichloropyridine;palladium;tetrakis(triphenylphosphane)

2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;2,6-dichloropyridine;palladium;tetrakis(triphenylphosphane) (PubChem CID 159630540) has the molecular formula C123H131BCl2N8O5P4Pd and a molecular weight of 2113.49 g/mol. Its IUPAC name is 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;2,6-dichloropyridine;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;2,6-dichloropyridine;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 159630540
• Molecular Formula: C123H131BCl2N8O5P4Pd
• Molecular Weight: 2113.49 g/mol
• Exact Mass: 2110.77
• IUPAC Name: 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;2,6-dichloropyridine;palladium;tetrakis(triphenylphosphane)
• SMILES: CC(C)(C)c1cc(-c2cccc(-c3cc(C(C)(C)C)nn3C3CCCCO3)n2)n(C2CCCCO2)n1.CC(C)(C)c1cc(B2OC3(C)CC3(C)O2)n(C2CCCCO2)n1.Clc1cccc(Cl)n1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C29H41N5O2.4C18H15P.C17H27BN2O3.C5H3Cl2N.Pd/c1-28(2,3)24-18-22(33(31-24)26-14-7-9-16-35-26)20-12-11-13-21(30-20)23-19-25(29(4,5)6)32-34(23)27-15-8-10-17-36-27;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(2,3)12-10-13(18-22-16(4)11-17(16,5)23-18)20(19-12)14-8-6-7-9-21-14;6-4-2-1-3-5(7)8-4;/h11-13,18-19,26-27H,7-10,14-17H2,1-6H3;4*1-15H;10,14H,6-9,11H2,1-5H3;1-3H
• InChIKey: MPBHMUWBZTYSFH-UHFFFAOYSA-N
• XLogP: 25.51
• TPSA: 125.39 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2113.49
LogP ≤ 5	25.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;2,6-dichloropyridine;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;2,6-dichloropyridine;palladium;tetrakis(triphenylphosphane) (CID 159630540) is 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;2,6-dichloropyridine;palladium;tetrakis(triphenylphosphane).

What is the SMILES notation for 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;2,6-dichloropyridine;palladium;tetrakis(triphenylphosphane)?

The canonical SMILES for 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;2,6-dichloropyridine;palladium;tetrakis(triphenylphosphane) is CC(C)(C)c1cc(-c2cccc(-c3cc(C(C)(C)C)nn3C3CCCCO3)n2)n(C2CCCCO2)n1.CC(C)(C)c1cc(B2OC3(C)CC3(C)O2)n(C2CCCCO2)n1.Clc1cccc(Cl)n1.[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 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;2,6-dichloropyridine;palladium;tetrakis(triphenylphosphane)?

The InChIKey is MPBHMUWBZTYSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O2.4C18H15P.C17H27BN2O3.C5H3Cl2N.Pd/c1-28(2,3)24-18-22(33(31-24)26-14-7-9-16-35-26)20-12-11-13-21(30-20)23-19-25(29(4,5)6)32-34(23)27-15-8-10-17-36-27;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(2,3)12-10-13(18-22-16(4)11-17(16,5)23-18)20(19-12)14-8-6-7-9-21-14;6-4-2-1-3-5(7)8-4;/h11-13,18-19,26-27H,7-10,14-17H2,1-6H3;4*1-15H;10,14H,6-9,11H2,1-5H3;1-3H;.

What are the key properties of 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;2,6-dichloropyridine;palladium;tetrakis(triphenylphosphane)?

2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;2,6-dichloropyridine;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2113.49 g/mol, XLogP of 25.51, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;2,6-dichloropyridine;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159630540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).