2-bromo-5,6,7,8-tetrahydroquinoline;2-[1-(oxan-2-yl)pyrrol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C49H68B2BrN7O6 — CID 159830298

About 2-bromo-5,6,7,8-tetrahydroquinoline;2-[1-(oxan-2-yl)pyrrol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

2-bromo-5,6,7,8-tetrahydroquinoline;2-[1-(oxan-2-yl)pyrrol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 159830298) has the molecular formula C49H68B2BrN7O6 and a molecular weight of 952.65 g/mol. Its IUPAC name is 2-bromo-5,6,7,8-tetrahydroquinoline;2-[1-(oxan-2-yl)pyrrol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

• Compound Name: 2-bromo-5,6,7,8-tetrahydroquinoline;2-[1-(oxan-2-yl)pyrrol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• PubChem CID: 159830298
• Molecular Formula: C49H68B2BrN7O6
• Molecular Weight: 952.65 g/mol
• Exact Mass: 951.46
• IUPAC Name: 2-bromo-5,6,7,8-tetrahydroquinoline;2-[1-(oxan-2-yl)pyrrol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• SMILES: Brc1ccc2c(n1)CCCC2.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CC1OB(c2cnn(C3CCCCO3)c2)OC1(C)C.c1cn(C2CCCCO2)cc1-c1ccc2c(n1)CCCC2
• InChI: InChI=1S/C18H22N2O.C13H21BN2O3.C9H15BN2O2.C9H10BrN/c1-2-6-16-14(5-1)8-9-17(19-16)15-10-11-20(13-15)18-7-3-4-12-21-18;1-10-13(2,3)19-14(18-10)11-8-15-16(9-11)12-6-4-5-7-17-12;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;10-9-6-5-7-3-1-2-4-8(7)11-9/h8-11,13,18H,1-7,12H2;8-10,12H,4-7H2,1-3H3;5-6H,1-4H3,(H,11,12);5-6H,1-4H2
• InChIKey: NNJKRUCCDVZVPL-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 132.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.65
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5,6,7,8-tetrahydroquinoline;2-[1-(oxan-2-yl)pyrrol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The IUPAC name of 2-bromo-5,6,7,8-tetrahydroquinoline;2-[1-(oxan-2-yl)pyrrol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 159830298) is 2-bromo-5,6,7,8-tetrahydroquinoline;2-[1-(oxan-2-yl)pyrrol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

What is the SMILES notation for 2-bromo-5,6,7,8-tetrahydroquinoline;2-[1-(oxan-2-yl)pyrrol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The canonical SMILES for 2-bromo-5,6,7,8-tetrahydroquinoline;2-[1-(oxan-2-yl)pyrrol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is Brc1ccc2c(n1)CCCC2.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CC1OB(c2cnn(C3CCCCO3)c2)OC1(C)C.c1cn(C2CCCCO2)cc1-c1ccc2c(n1)CCCC2.

What is the InChIKey of 2-bromo-5,6,7,8-tetrahydroquinoline;2-[1-(oxan-2-yl)pyrrol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The InChIKey is NNJKRUCCDVZVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O.C13H21BN2O3.C9H15BN2O2.C9H10BrN/c1-2-6-16-14(5-1)8-9-17(19-16)15-10-11-20(13-15)18-7-3-4-12-21-18;1-10-13(2,3)19-14(18-10)11-8-15-16(9-11)12-6-4-5-7-17-12;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;10-9-6-5-7-3-1-2-4-8(7)11-9/h8-11,13,18H,1-7,12H2;8-10,12H,4-7H2,1-3H3;5-6H,1-4H3,(H,11,12);5-6H,1-4H2.

What are the key properties of 2-bromo-5,6,7,8-tetrahydroquinoline;2-[1-(oxan-2-yl)pyrrol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

2-bromo-5,6,7,8-tetrahydroquinoline;2-[1-(oxan-2-yl)pyrrol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 952.65 g/mol, XLogP of 9.05, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5,6,7,8-tetrahydroquinoline;2-[1-(oxan-2-yl)pyrrol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 159830298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).