3-bromo-2-iodopyridine;4-tert-butyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;methane

C27H35BBrIN2O2 — CID 158042094

About 3-bromo-2-iodopyridine;4-tert-butyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;methane

3-bromo-2-iodopyridine;4-tert-butyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;methane (PubChem CID 158042094) has the molecular formula C27H35BBrIN2O2 and a molecular weight of 637.21 g/mol. Its IUPAC name is 3-bromo-2-iodopyridine;4-tert-butyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;methane.

Molecular Properties

• Compound Name: 3-bromo-2-iodopyridine;4-tert-butyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;methane
• PubChem CID: 158042094
• Molecular Formula: C27H35BBrIN2O2
• Molecular Weight: 637.21 g/mol
• Exact Mass: 636.10
• IUPAC Name: 3-bromo-2-iodopyridine;4-tert-butyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;methane
• SMILES: Brc1cccnc1I.C.CC(C)(C)c1ccnc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1
• InChI: InChI=1S/C21H28BNO2.C5H3BrIN.CH4/c1-19(2,3)16-12-13-23-18(14-16)15-8-10-17(11-9-15)22-24-20(4,5)21(6,7)25-22;6-4-2-1-3-8-5(4)7;/h8-14H,1-7H3;1-3H;1H4
• InChIKey: FILZMIXZTURTAC-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.21
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-iodopyridine;4-tert-butyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;methane?

The IUPAC name of 3-bromo-2-iodopyridine;4-tert-butyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;methane (CID 158042094) is 3-bromo-2-iodopyridine;4-tert-butyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;methane.

What is the SMILES notation for 3-bromo-2-iodopyridine;4-tert-butyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;methane?

The canonical SMILES for 3-bromo-2-iodopyridine;4-tert-butyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;methane is Brc1cccnc1I.C.CC(C)(C)c1ccnc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1.

What is the InChIKey of 3-bromo-2-iodopyridine;4-tert-butyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;methane?

The InChIKey is FILZMIXZTURTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BNO2.C5H3BrIN.CH4/c1-19(2,3)16-12-13-23-18(14-16)15-8-10-17(11-9-15)22-24-20(4,5)21(6,7)25-22;6-4-2-1-3-8-5(4)7;/h8-14H,1-7H3;1-3H;1H4.

What are the key properties of 3-bromo-2-iodopyridine;4-tert-butyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;methane?

3-bromo-2-iodopyridine;4-tert-butyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;methane has a molecular weight of 637.21 g/mol, XLogP of 7.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-iodopyridine;4-tert-butyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;methane is sourced from PubChem (CID 158042094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).