dipotassium;2-bromo-3-methyl-5,6,7,8-tetrahydroquinoline;1,1-dichloroethane;hydride;3-methyl-2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate

C37H52BBrCl2K2N6O5 — CID 158464955

About dipotassium;2-bromo-3-methyl-5,6,7,8-tetrahydroquinoline;1,1-dichloroethane;hydride;3-methyl-2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate

dipotassium;2-bromo-3-methyl-5,6,7,8-tetrahydroquinoline;1,1-dichloroethane;hydride;3-methyl-2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate (PubChem CID 158464955) has the molecular formula C37H52BBrCl2K2N6O5 and a molecular weight of 900.68 g/mol. Its IUPAC name is dipotassium;2-bromo-3-methyl-5,6,7,8-tetrahydroquinoline;1,1-dichloroethane;hydride;3-methyl-2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate.

Molecular Properties

• Compound Name: dipotassium;2-bromo-3-methyl-5,6,7,8-tetrahydroquinoline;1,1-dichloroethane;hydride;3-methyl-2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate
• PubChem CID: 158464955
• Molecular Formula: C37H52BBrCl2K2N6O5
• Molecular Weight: 900.68 g/mol
• Exact Mass: 898.19
• IUPAC Name: dipotassium;2-bromo-3-methyl-5,6,7,8-tetrahydroquinoline;1,1-dichloroethane;hydride;3-methyl-2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate
• SMILES: CC(Cl)Cl.Cc1cc2c(nc1-c1cnn(C)c1)CCCC2.Cc1cc2c(nc1Br)CCCC2.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C14H17N3.C10H17BN2O2.C10H12BrN.C2H4Cl2.CH2O3.2K.H/c1-10-7-11-5-3-4-6-13(11)16-14(10)12-8-15-17(2)9-12;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-7-6-8-4-2-3-5-9(8)12-10(7)11;1-2(3)4;2-1-4-3;;;/h7-9H,3-6H2,1-2H3;6-7H,1-5H3;6H,2-5H2,1H3;2H,1H3;1,3H;;;/q;;;;;2*+1;-1/p-1
• InChIKey: UMRBSFPRDICRAK-UHFFFAOYSA-M
• XLogP: 0.79
• 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	900.68
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-bromo-3-methyl-5,6,7,8-tetrahydroquinoline;1,1-dichloroethane;hydride;3-methyl-2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate?

The IUPAC name of dipotassium;2-bromo-3-methyl-5,6,7,8-tetrahydroquinoline;1,1-dichloroethane;hydride;3-methyl-2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate (CID 158464955) is dipotassium;2-bromo-3-methyl-5,6,7,8-tetrahydroquinoline;1,1-dichloroethane;hydride;3-methyl-2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate.

What is the SMILES notation for dipotassium;2-bromo-3-methyl-5,6,7,8-tetrahydroquinoline;1,1-dichloroethane;hydride;3-methyl-2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate?

The canonical SMILES for dipotassium;2-bromo-3-methyl-5,6,7,8-tetrahydroquinoline;1,1-dichloroethane;hydride;3-methyl-2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate is CC(Cl)Cl.Cc1cc2c(nc1-c1cnn(C)c1)CCCC2.Cc1cc2c(nc1Br)CCCC2.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;2-bromo-3-methyl-5,6,7,8-tetrahydroquinoline;1,1-dichloroethane;hydride;3-methyl-2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate?

The InChIKey is UMRBSFPRDICRAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17N3.C10H17BN2O2.C10H12BrN.C2H4Cl2.CH2O3.2K.H/c1-10-7-11-5-3-4-6-13(11)16-14(10)12-8-15-17(2)9-12;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-7-6-8-4-2-3-5-9(8)12-10(7)11;1-2(3)4;2-1-4-3;;;/h7-9H,3-6H2,1-2H3;6-7H,1-5H3;6H,2-5H2,1H3;2H,1H3;1,3H;;;/q;;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;2-bromo-3-methyl-5,6,7,8-tetrahydroquinoline;1,1-dichloroethane;hydride;3-methyl-2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate?

dipotassium;2-bromo-3-methyl-5,6,7,8-tetrahydroquinoline;1,1-dichloroethane;hydride;3-methyl-2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate has a molecular weight of 900.68 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;2-bromo-3-methyl-5,6,7,8-tetrahydroquinoline;1,1-dichloroethane;hydride;3-methyl-2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxido formate is sourced from PubChem (CID 158464955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).