dipotassium;8-chloro-3-methylisoquinoline;8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;1,1-dichloroethane;hydride;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate

C36H41BCl4K2N6O5 — CID 158613723

About dipotassium;8-chloro-3-methylisoquinoline;8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;1,1-dichloroethane;hydride;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate

dipotassium;8-chloro-3-methylisoquinoline;8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;1,1-dichloroethane;hydride;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate (PubChem CID 158613723) has the molecular formula C36H41BCl4K2N6O5 and a molecular weight of 868.58 g/mol. Its IUPAC name is dipotassium;8-chloro-3-methylisoquinoline;8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;1,1-dichloroethane;hydride;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate.

Molecular Properties

• Compound Name: dipotassium;8-chloro-3-methylisoquinoline;8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;1,1-dichloroethane;hydride;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate
• PubChem CID: 158613723
• Molecular Formula: C36H41BCl4K2N6O5
• Molecular Weight: 868.58 g/mol
• Exact Mass: 866.13
• IUPAC Name: dipotassium;8-chloro-3-methylisoquinoline;8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;1,1-dichloroethane;hydride;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate
• SMILES: CC(Cl)Cl.Cc1cc2cccc(Cl)c2cn1.Cn1cc(-c2cc3cccc(Cl)c3cn2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C13H10ClN3.C10H17BN2O2.C10H8ClN.C2H4Cl2.CH2O3.2K.H/c1-17-8-10(6-16-17)13-5-9-3-2-4-12(14)11(9)7-15-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-7-5-8-3-2-4-10(11)9(8)6-12-7;1-2(3)4;2-1-4-3;;;/h2-8H,1H3;6-7H,1-5H3;2-6H,1H3;2H,1H3;1,3H;;;/q;;;;;2*+1;-1/p-1
• InChIKey: CKTKDQXSQCXLRV-UHFFFAOYSA-M
• XLogP: 1.57
• TPSA: 129.24 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.58
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;8-chloro-3-methylisoquinoline;8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;1,1-dichloroethane;hydride;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate?

The IUPAC name of dipotassium;8-chloro-3-methylisoquinoline;8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;1,1-dichloroethane;hydride;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate (CID 158613723) is dipotassium;8-chloro-3-methylisoquinoline;8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;1,1-dichloroethane;hydride;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate.

What is the SMILES notation for dipotassium;8-chloro-3-methylisoquinoline;8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;1,1-dichloroethane;hydride;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate?

The canonical SMILES for dipotassium;8-chloro-3-methylisoquinoline;8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;1,1-dichloroethane;hydride;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate is CC(Cl)Cl.Cc1cc2cccc(Cl)c2cn1.Cn1cc(-c2cc3cccc(Cl)c3cn2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;8-chloro-3-methylisoquinoline;8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;1,1-dichloroethane;hydride;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate?

The InChIKey is CKTKDQXSQCXLRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10ClN3.C10H17BN2O2.C10H8ClN.C2H4Cl2.CH2O3.2K.H/c1-17-8-10(6-16-17)13-5-9-3-2-4-12(14)11(9)7-15-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-7-5-8-3-2-4-10(11)9(8)6-12-7;1-2(3)4;2-1-4-3;;;/h2-8H,1H3;6-7H,1-5H3;2-6H,1H3;2H,1H3;1,3H;;;/q;;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;8-chloro-3-methylisoquinoline;8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;1,1-dichloroethane;hydride;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate?

dipotassium;8-chloro-3-methylisoquinoline;8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;1,1-dichloroethane;hydride;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate has a molecular weight of 868.58 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;8-chloro-3-methylisoquinoline;8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;1,1-dichloroethane;hydride;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate is sourced from PubChem (CID 158613723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).