ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C25H54B3IO6 — CID 160884197

About ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 160884197) has the molecular formula C25H54B3IO6 and a molecular weight of 610.04 g/mol. Its IUPAC name is ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;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: ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 160884197
• Molecular Formula: C25H54B3IO6
• Molecular Weight: 610.04 g/mol
• Exact Mass: 610.32
• IUPAC Name: ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CB1OC(C)(C)C(C)(C)O1.CC.CC(C)(C)I.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
• InChI: InChI=1S/C12H24B2O4.C7H15BO2.C4H9I.C2H6/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(2)7(3,4)10-8(5)9-6;1-4(2,3)5;1-2/h1-8H3;1-5H3;1-3H3;1-2H3
• InChIKey: SNKOPZYFMDPYMQ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.04
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;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 ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 160884197) is ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;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 ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;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 ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CB1OC(C)(C)C(C)(C)O1.CC.CC(C)(C)I.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.

What is the InChIKey of ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is SNKOPZYFMDPYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24B2O4.C7H15BO2.C4H9I.C2H6/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(2)7(3,4)10-8(5)9-6;1-4(2,3)5;1-2/h1-8H3;1-5H3;1-3H3;1-2H3.

What are the key properties of ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;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 610.04 g/mol, XLogP of 7.20, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-iodo-2-methylpropane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;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 160884197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).