5-bromo-2,1,3-benzothiadiazole;5-(2-phenyl-4-pyridinyl)-2,1,3-benzothiadiazole;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C40H34BBrN6O2S2 — CID 157076612

About 5-bromo-2,1,3-benzothiadiazole;5-(2-phenyl-4-pyridinyl)-2,1,3-benzothiadiazole;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

5-bromo-2,1,3-benzothiadiazole;5-(2-phenyl-4-pyridinyl)-2,1,3-benzothiadiazole;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 157076612) has the molecular formula C40H34BBrN6O2S2 and a molecular weight of 785.60 g/mol. Its IUPAC name is 5-bromo-2,1,3-benzothiadiazole;5-(2-phenyl-4-pyridinyl)-2,1,3-benzothiadiazole;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 5-bromo-2,1,3-benzothiadiazole;5-(2-phenyl-4-pyridinyl)-2,1,3-benzothiadiazole;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 157076612
• Molecular Formula: C40H34BBrN6O2S2
• Molecular Weight: 785.60 g/mol
• Exact Mass: 784.15
• IUPAC Name: 5-bromo-2,1,3-benzothiadiazole;5-(2-phenyl-4-pyridinyl)-2,1,3-benzothiadiazole;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: Brc1ccc2nsnc2c1.CC1(C)OB(c2ccnc(-c3ccccc3)c2)OC1(C)C.c1ccc(-c2cc(-c3ccc4nsnc4c3)ccn2)cc1
• InChI: InChI=1S/C17H20BNO2.C17H11N3S.C6H3BrN2S/c1-16(2)17(3,4)21-18(20-16)14-10-11-19-15(12-14)13-8-6-5-7-9-13;1-2-4-12(5-3-1)16-10-14(8-9-18-16)13-6-7-15-17(11-13)20-21-19-15;7-4-1-2-5-6(3-4)9-10-8-5/h5-12H,1-4H3;1-11H;1-3H
• InChIKey: ADAUFEDMLUHNSG-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 95.80 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.60
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,1,3-benzothiadiazole;5-(2-phenyl-4-pyridinyl)-2,1,3-benzothiadiazole;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of 5-bromo-2,1,3-benzothiadiazole;5-(2-phenyl-4-pyridinyl)-2,1,3-benzothiadiazole;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 157076612) is 5-bromo-2,1,3-benzothiadiazole;5-(2-phenyl-4-pyridinyl)-2,1,3-benzothiadiazole;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for 5-bromo-2,1,3-benzothiadiazole;5-(2-phenyl-4-pyridinyl)-2,1,3-benzothiadiazole;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for 5-bromo-2,1,3-benzothiadiazole;5-(2-phenyl-4-pyridinyl)-2,1,3-benzothiadiazole;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Brc1ccc2nsnc2c1.CC1(C)OB(c2ccnc(-c3ccccc3)c2)OC1(C)C.c1ccc(-c2cc(-c3ccc4nsnc4c3)ccn2)cc1.

What is the InChIKey of 5-bromo-2,1,3-benzothiadiazole;5-(2-phenyl-4-pyridinyl)-2,1,3-benzothiadiazole;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is ADAUFEDMLUHNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO2.C17H11N3S.C6H3BrN2S/c1-16(2)17(3,4)21-18(20-16)14-10-11-19-15(12-14)13-8-6-5-7-9-13;1-2-4-12(5-3-1)16-10-14(8-9-18-16)13-6-7-15-17(11-13)20-21-19-15;7-4-1-2-5-6(3-4)9-10-8-5/h5-12H,1-4H3;1-11H;1-3H.

What are the key properties of 5-bromo-2,1,3-benzothiadiazole;5-(2-phenyl-4-pyridinyl)-2,1,3-benzothiadiazole;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

5-bromo-2,1,3-benzothiadiazole;5-(2-phenyl-4-pyridinyl)-2,1,3-benzothiadiazole;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 785.60 g/mol, XLogP of 9.92, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2,1,3-benzothiadiazole;5-(2-phenyl-4-pyridinyl)-2,1,3-benzothiadiazole;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 157076612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).