8-bromobenzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C44H52B3BrN2O6 — CID 160602021

About 8-bromobenzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

8-bromobenzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 160602021) has the molecular formula C44H52B3BrN2O6 and a molecular weight of 817.25 g/mol. Its IUPAC name is 8-bromobenzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline;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: 8-bromobenzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 160602021
• Molecular Formula: C44H52B3BrN2O6
• Molecular Weight: 817.25 g/mol
• Exact Mass: 816.33
• IUPAC Name: 8-bromobenzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1ccc2c(ccc3ccncc32)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(ccc4ccncc43)c2)OC1(C)C
• InChI: InChI=1S/C19H20BNO2.C13H8BrN.C12H24B2O4/c1-18(2)19(3,4)23-20(22-18)15-7-8-16-14(11-15)6-5-13-9-10-21-12-17(13)16;14-11-3-4-12-10(7-11)2-1-9-5-6-15-8-13(9)12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-12H,1-4H3;1-8H;1-8H3
• InChIKey: REJYWUCCLVKORW-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 81.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.25
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-bromobenzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline;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 8-bromobenzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 160602021) is 8-bromobenzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline;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 8-bromobenzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline;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 8-bromobenzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc2c(ccc3ccncc32)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(ccc4ccncc43)c2)OC1(C)C.

What is the InChIKey of 8-bromobenzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is REJYWUCCLVKORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BNO2.C13H8BrN.C12H24B2O4/c1-18(2)19(3,4)23-20(22-18)15-7-8-16-14(11-15)6-5-13-9-10-21-12-17(13)16;14-11-3-4-12-10(7-11)2-1-9-5-6-15-8-13(9)12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-12H,1-4H3;1-8H;1-8H3.

What are the key properties of 8-bromobenzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

8-bromobenzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline;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 817.25 g/mol, XLogP of 10.09, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromobenzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline;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 160602021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).