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

C131H135BCl2N8O5P4Pd — CID 158597129

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

1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;1,3-dichloroisoquinoline;palladium;tetrakis(triphenylphosphane) (PubChem CID 158597129) has the molecular formula C131H135BCl2N8O5P4Pd and a molecular weight of 2213.61 g/mol. Its IUPAC name is 1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;1,3-dichloroisoquinoline;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: 1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;1,3-dichloroisoquinoline;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 158597129
• Molecular Formula: C131H135BCl2N8O5P4Pd
• Molecular Weight: 2213.61 g/mol
• Exact Mass: 2210.80
• IUPAC Name: 1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;1,3-dichloroisoquinoline;palladium;tetrakis(triphenylphosphane)
• SMILES: CC(C)(C)c1cc(-c2cc3ccccc3c(-c3cc(C(C)(C)C)nn3C3CCCCO3)n2)n(C2CCCCO2)n1.CC(C)(C)c1cc(B2OC3(C)CC3(C)O2)n(C2CCCCO2)n1.Clc1cc2ccccc2c(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/C33H43N5O2.4C18H15P.C17H27BN2O3.C9H5Cl2N.Pd/c1-32(2,3)27-20-25(37(35-27)29-15-9-11-17-39-29)24-19-22-13-7-8-14-23(22)31(34-24)26-21-28(33(4,5)6)36-38(26)30-16-10-12-18-40-30;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;10-8-5-6-3-1-2-4-7(6)9(11)12-8;/h7-8,13-14,19-21,29-30H,9-12,15-18H2,1-6H3;4*1-15H;10,14H,6-9,11H2,1-5H3;1-5H
• InChIKey: HVEBQRZGNXLLIQ-UHFFFAOYSA-N
• XLogP: 27.82
• TPSA: 125.39 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2213.61
LogP ≤ 5	27.82
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 1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;1,3-dichloroisoquinoline;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of 1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;1,3-dichloroisoquinoline;palladium;tetrakis(triphenylphosphane) (CID 158597129) is 1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;1,3-dichloroisoquinoline;palladium;tetrakis(triphenylphosphane).

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

The canonical SMILES for 1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;1,3-dichloroisoquinoline;palladium;tetrakis(triphenylphosphane) is CC(C)(C)c1cc(-c2cc3ccccc3c(-c3cc(C(C)(C)C)nn3C3CCCCO3)n2)n(C2CCCCO2)n1.CC(C)(C)c1cc(B2OC3(C)CC3(C)O2)n(C2CCCCO2)n1.Clc1cc2ccccc2c(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 1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;1,3-dichloroisoquinoline;palladium;tetrakis(triphenylphosphane)?

The InChIKey is HVEBQRZGNXLLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O2.4C18H15P.C17H27BN2O3.C9H5Cl2N.Pd/c1-32(2,3)27-20-25(37(35-27)29-15-9-11-17-39-29)24-19-22-13-7-8-14-23(22)31(34-24)26-21-28(33(4,5)6)36-38(26)30-16-10-12-18-40-30;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;10-8-5-6-3-1-2-4-7(6)9(11)12-8;/h7-8,13-14,19-21,29-30H,9-12,15-18H2,1-6H3;4*1-15H;10,14H,6-9,11H2,1-5H3;1-5H;.

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

1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;1,3-dichloroisoquinoline;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2213.61 g/mol, XLogP of 27.82, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;1,3-dichloroisoquinoline;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158597129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).