6-bromo-2-chloroquinoline;6-bromo-2-pyrazol-1-ylquinoline;1,3-dihydropyrazol-3-ylium;dodeca-2,4,6,8,10-pentayne;2-pyrazol-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C54H42BBr2ClN9O2+ — CID 163562192

About 6-bromo-2-chloroquinoline;6-bromo-2-pyrazol-1-ylquinoline;1,3-dihydropyrazol-3-ylium;dodeca-2,4,6,8,10-pentayne;2-pyrazol-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

6-bromo-2-chloroquinoline;6-bromo-2-pyrazol-1-ylquinoline;1,3-dihydropyrazol-3-ylium;dodeca-2,4,6,8,10-pentayne;2-pyrazol-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 163562192) has the molecular formula C54H42BBr2ClN9O2+ and a molecular weight of 1055.06 g/mol. Its IUPAC name is 6-bromo-2-chloroquinoline;6-bromo-2-pyrazol-1-ylquinoline;1,3-dihydropyrazol-3-ylium;dodeca-2,4,6,8,10-pentayne;2-pyrazol-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

• Compound Name: 6-bromo-2-chloroquinoline;6-bromo-2-pyrazol-1-ylquinoline;1,3-dihydropyrazol-3-ylium;dodeca-2,4,6,8,10-pentayne;2-pyrazol-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• PubChem CID: 163562192
• Molecular Formula: C54H42BBr2ClN9O2+
• Molecular Weight: 1055.06 g/mol
• Exact Mass: 1052.16
• IUPAC Name: 6-bromo-2-chloroquinoline;6-bromo-2-pyrazol-1-ylquinoline;1,3-dihydropyrazol-3-ylium;dodeca-2,4,6,8,10-pentayne;2-pyrazol-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• SMILES: Brc1ccc2nc(-n3cccn3)ccc2c1.CC#CC#CC#CC#CC#CC.CC1(C)OB(c2ccc3nc(-n4cccn4)ccc3c2)OC1(C)C.Clc1ccc2cc(Br)ccc2n1.[C+]1=NNC=C1
• InChI: InChI=1S/C18H20BN3O2.C12H8BrN3.C12H6.C9H5BrClN.C3H3N2/c1-17(2)18(3,4)24-19(23-17)14-7-8-15-13(12-14)6-9-16(21-15)22-11-5-10-20-22;13-10-3-4-11-9(8-10)2-5-12(15-11)16-7-1-6-14-16;1-3-5-7-9-11-12-10-8-6-4-2;10-7-2-3-8-6(5-7)1-4-9(11)12-8;1-2-4-5-3-1/h5-12H,1-4H3;1-8H;1-2H3;1-5H;1-2H,(H,4,5)/q;;;;+1
• InChIKey: FSDVOBZHYDUZLW-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 117.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.06
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloroquinoline;6-bromo-2-pyrazol-1-ylquinoline;1,3-dihydropyrazol-3-ylium;dodeca-2,4,6,8,10-pentayne;2-pyrazol-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The IUPAC name of 6-bromo-2-chloroquinoline;6-bromo-2-pyrazol-1-ylquinoline;1,3-dihydropyrazol-3-ylium;dodeca-2,4,6,8,10-pentayne;2-pyrazol-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 163562192) is 6-bromo-2-chloroquinoline;6-bromo-2-pyrazol-1-ylquinoline;1,3-dihydropyrazol-3-ylium;dodeca-2,4,6,8,10-pentayne;2-pyrazol-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

What is the SMILES notation for 6-bromo-2-chloroquinoline;6-bromo-2-pyrazol-1-ylquinoline;1,3-dihydropyrazol-3-ylium;dodeca-2,4,6,8,10-pentayne;2-pyrazol-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The canonical SMILES for 6-bromo-2-chloroquinoline;6-bromo-2-pyrazol-1-ylquinoline;1,3-dihydropyrazol-3-ylium;dodeca-2,4,6,8,10-pentayne;2-pyrazol-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is Brc1ccc2nc(-n3cccn3)ccc2c1.CC#CC#CC#CC#CC#CC.CC1(C)OB(c2ccc3nc(-n4cccn4)ccc3c2)OC1(C)C.Clc1ccc2cc(Br)ccc2n1.[C+]1=NNC=C1.

What is the InChIKey of 6-bromo-2-chloroquinoline;6-bromo-2-pyrazol-1-ylquinoline;1,3-dihydropyrazol-3-ylium;dodeca-2,4,6,8,10-pentayne;2-pyrazol-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The InChIKey is FSDVOBZHYDUZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BN3O2.C12H8BrN3.C12H6.C9H5BrClN.C3H3N2/c1-17(2)18(3,4)24-19(23-17)14-7-8-15-13(12-14)6-9-16(21-15)22-11-5-10-20-22;13-10-3-4-11-9(8-10)2-5-12(15-11)16-7-1-6-14-16;1-3-5-7-9-11-12-10-8-6-4-2;10-7-2-3-8-6(5-7)1-4-9(11)12-8;1-2-4-5-3-1/h5-12H,1-4H3;1-8H;1-2H3;1-5H;1-2H,(H,4,5)/q;;;;+1.

What are the key properties of 6-bromo-2-chloroquinoline;6-bromo-2-pyrazol-1-ylquinoline;1,3-dihydropyrazol-3-ylium;dodeca-2,4,6,8,10-pentayne;2-pyrazol-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

6-bromo-2-chloroquinoline;6-bromo-2-pyrazol-1-ylquinoline;1,3-dihydropyrazol-3-ylium;dodeca-2,4,6,8,10-pentayne;2-pyrazol-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 1055.06 g/mol, XLogP of 10.56, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-chloroquinoline;6-bromo-2-pyrazol-1-ylquinoline;1,3-dihydropyrazol-3-ylium;dodeca-2,4,6,8,10-pentayne;2-pyrazol-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 163562192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).