6-bromonaphthalene-2-carboxylic acid;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate

C29H28BBrO6 — CID 160725400

About 6-bromonaphthalene-2-carboxylic acid;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate

6-bromonaphthalene-2-carboxylic acid;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate (PubChem CID 160725400) has the molecular formula C29H28BBrO6 and a molecular weight of 563.25 g/mol. Its IUPAC name is 6-bromonaphthalene-2-carboxylic acid;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: 6-bromonaphthalene-2-carboxylic acid;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
• PubChem CID: 160725400
• Molecular Formula: C29H28BBrO6
• Molecular Weight: 563.25 g/mol
• Exact Mass: 562.12
• IUPAC Name: 6-bromonaphthalene-2-carboxylic acid;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
• SMILES: COC(=O)c1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1.O=C(O)c1ccc2cc(Br)ccc2c1
• InChI: InChI=1S/C18H21BO4.C11H7BrO2/c1-17(2)18(3,4)23-19(22-17)15-9-8-12-10-14(16(20)21-5)7-6-13(12)11-15;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h6-11H,1-5H3;1-6H,(H,13,14)
• InChIKey: RTQJBFWBFRALNB-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.25
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromonaphthalene-2-carboxylic acid;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate?

The IUPAC name of 6-bromonaphthalene-2-carboxylic acid;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate (CID 160725400) is 6-bromonaphthalene-2-carboxylic acid;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate.

What is the SMILES notation for 6-bromonaphthalene-2-carboxylic acid;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate?

The canonical SMILES for 6-bromonaphthalene-2-carboxylic acid;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate is COC(=O)c1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1.O=C(O)c1ccc2cc(Br)ccc2c1.

What is the InChIKey of 6-bromonaphthalene-2-carboxylic acid;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate?

The InChIKey is RTQJBFWBFRALNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BO4.C11H7BrO2/c1-17(2)18(3,4)23-19(22-17)15-9-8-12-10-14(16(20)21-5)7-6-13(12)11-15;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h6-11H,1-5H3;1-6H,(H,13,14).

What are the key properties of 6-bromonaphthalene-2-carboxylic acid;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate?

6-bromonaphthalene-2-carboxylic acid;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate has a molecular weight of 563.25 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromonaphthalene-2-carboxylic acid;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate is sourced from PubChem (CID 160725400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).