3-(3-bromo-5-quinolin-3-ylphenyl)quinoline;deuterium monohydride;methane;3-[3-quinolin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C67H72B3BrN4O6 — CID 158718886

About 3-(3-bromo-5-quinolin-3-ylphenyl)quinoline;deuterium monohydride;methane;3-[3-quinolin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-(3-bromo-5-quinolin-3-ylphenyl)quinoline;deuterium monohydride;methane;3-[3-quinolin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158718886) has the molecular formula C67H72B3BrN4O6 and a molecular weight of 1142.68 g/mol. Its IUPAC name is 3-(3-bromo-5-quinolin-3-ylphenyl)quinoline;deuterium monohydride;methane;3-[3-quinolin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-(3-bromo-5-quinolin-3-ylphenyl)quinoline;deuterium monohydride;methane;3-[3-quinolin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158718886
• Molecular Formula: C67H72B3BrN4O6
• Molecular Weight: 1142.68 g/mol
• Exact Mass: 1141.50
• IUPAC Name: 3-(3-bromo-5-quinolin-3-ylphenyl)quinoline;deuterium monohydride;methane;3-[3-quinolin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cc(-c2cnc3ccccc3c2)cc(-c2cnc3ccccc3c2)c1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(-c3cnc4ccccc4c3)cc(-c3cnc4ccccc4c3)c2)OC1(C)C.[H][2H]
• InChI: InChI=1S/C30H27BN2O2.C24H15BrN2.C12H24B2O4.CH4.H2/c1-29(2)30(3,4)35-31(34-29)26-16-22(24-13-20-9-5-7-11-27(20)32-18-24)15-23(17-26)25-14-21-10-6-8-12-28(21)33-19-25;25-22-12-18(20-9-16-5-1-3-7-23(16)26-14-20)11-19(13-22)21-10-17-6-2-4-8-24(17)27-15-21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;;/h5-19H,1-4H3;1-15H;1-8H3;1H4;1H/i;;;;1+1
• InChIKey: IJQVQOVRZDXOOZ-RCUQKECRSA-N
• XLogP: 16.43
• TPSA: 106.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1142.68
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-quinolin-3-ylphenyl)quinoline;deuterium monohydride;methane;3-[3-quinolin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 3-(3-bromo-5-quinolin-3-ylphenyl)quinoline;deuterium monohydride;methane;3-[3-quinolin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158718886) is 3-(3-bromo-5-quinolin-3-ylphenyl)quinoline;deuterium monohydride;methane;3-[3-quinolin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 3-(3-bromo-5-quinolin-3-ylphenyl)quinoline;deuterium monohydride;methane;3-[3-quinolin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 3-(3-bromo-5-quinolin-3-ylphenyl)quinoline;deuterium monohydride;methane;3-[3-quinolin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cc(-c2cnc3ccccc3c2)cc(-c2cnc3ccccc3c2)c1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(-c3cnc4ccccc4c3)cc(-c3cnc4ccccc4c3)c2)OC1(C)C.[H][2H].

What is the InChIKey of 3-(3-bromo-5-quinolin-3-ylphenyl)quinoline;deuterium monohydride;methane;3-[3-quinolin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is IJQVQOVRZDXOOZ-RCUQKECRSA-N. The full InChI is InChI=1S/C30H27BN2O2.C24H15BrN2.C12H24B2O4.CH4.H2/c1-29(2)30(3,4)35-31(34-29)26-16-22(24-13-20-9-5-7-11-27(20)32-18-24)15-23(17-26)25-14-21-10-6-8-12-28(21)33-19-25;25-22-12-18(20-9-16-5-1-3-7-23(16)26-14-20)11-19(13-22)21-10-17-6-2-4-8-24(17)27-15-21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;;/h5-19H,1-4H3;1-15H;1-8H3;1H4;1H/i;;;;1+1.

What are the key properties of 3-(3-bromo-5-quinolin-3-ylphenyl)quinoline;deuterium monohydride;methane;3-[3-quinolin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

3-(3-bromo-5-quinolin-3-ylphenyl)quinoline;deuterium monohydride;methane;3-[3-quinolin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1142.68 g/mol, XLogP of 16.43, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-5-quinolin-3-ylphenyl)quinoline;deuterium monohydride;methane;3-[3-quinolin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158718886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).