6-bromobenzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline

C32H28BBrN2O2 — CID 162125390

About 6-bromobenzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline

6-bromobenzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline (PubChem CID 162125390) has the molecular formula C32H28BBrN2O2 and a molecular weight of 563.30 g/mol. Its IUPAC name is 6-bromobenzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline.

Molecular Properties

• Compound Name: 6-bromobenzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline
• PubChem CID: 162125390
• Molecular Formula: C32H28BBrN2O2
• Molecular Weight: 563.30 g/mol
• Exact Mass: 562.14
• IUPAC Name: 6-bromobenzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline
• SMILES: Brc1cc2cccnc2c2ccccc12.CC1(C)OB(c2cc3cccnc3c3ccccc23)OC1(C)C
• InChI: InChI=1S/C19H20BNO2.C13H8BrN/c1-18(2)19(3,4)23-20(22-18)16-12-13-8-7-11-21-17(13)15-10-6-5-9-14(15)16;14-12-8-9-4-3-7-15-13(9)11-6-2-1-5-10(11)12/h5-12H,1-4H3;1-8H
• InChIKey: ZHYJYTPQSPBJBM-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.30
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 6-bromobenzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline?

The IUPAC name of 6-bromobenzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline (CID 162125390) is 6-bromobenzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline.

What is the SMILES notation for 6-bromobenzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline?

The canonical SMILES for 6-bromobenzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline is Brc1cc2cccnc2c2ccccc12.CC1(C)OB(c2cc3cccnc3c3ccccc23)OC1(C)C.

What is the InChIKey of 6-bromobenzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline?

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

What are the key properties of 6-bromobenzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline?

6-bromobenzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline has a molecular weight of 563.30 g/mol, XLogP of 7.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromobenzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline is sourced from PubChem (CID 162125390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).