4,4,5,5-tetramethyl-2-[1,1,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-5-yn-2-yl]-1,3,2-dioxaborolane

C₃₄H₆₂B₄O₈ — CID 166440801

About 4,4,5,5-tetramethyl-2-[1,1,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-5-yn-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[1,1,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-5-yn-2-yl]-1,3,2-dioxaborolane (PubChem CID 166440801) has the molecular formula C₃₄H₆₂B₄O₈ and a molecular weight of 642.11 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[1,1,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-5-yn-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[1,1,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-5-yn-2-yl]-1,3,2-dioxaborolane
• PubChem CID: 166440801
• Molecular Formula: C₃₄H₆₂B₄O₈
• Molecular Weight: 642.11 g/mol
• Exact Mass: 642.48
• IUPAC Name: 4,4,5,5-tetramethyl-2-[1,1,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-5-yn-2-yl]-1,3,2-dioxaborolane
• SMILES: CCCCC#CCCC(B1OC(C)(C)C(C)(C)O1)(B1OC(C)(C)C(C)(C)O1)C(B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C34H62B4O8/c1-18-19-20-21-22-23-24-34(37-43-30(10,11)31(12,13)44-37,38-45-32(14,15)33(16,17)46-38)25(35-39-26(2,3)27(4,5)40-35)36-41-28(6,7)29(8,9)42-36/h25H,18-20,23-24H2,1-17H3
• InChIKey: NOUHFDHDDYLSTJ-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.11
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[1,1,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-5-yn-2-yl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[1,1,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-5-yn-2-yl]-1,3,2-dioxaborolane (CID 166440801) is 4,4,5,5-tetramethyl-2-[1,1,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-5-yn-2-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[1,1,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-5-yn-2-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[1,1,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-5-yn-2-yl]-1,3,2-dioxaborolane is CCCCC#CCCC(B1OC(C)(C)C(C)(C)O1)(B1OC(C)(C)C(C)(C)O1)C(B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[1,1,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-5-yn-2-yl]-1,3,2-dioxaborolane?

The InChIKey is NOUHFDHDDYLSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62B4O8/c1-18-19-20-21-22-23-24-34(37-43-30(10,11)31(12,13)44-37,38-45-32(14,15)33(16,17)46-38)25(35-39-26(2,3)27(4,5)40-35)36-41-28(6,7)29(8,9)42-36/h25H,18-20,23-24H2,1-17H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[1,1,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-5-yn-2-yl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[1,1,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-5-yn-2-yl]-1,3,2-dioxaborolane has a molecular weight of 642.11 g/mol, XLogP of 7.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[1,1,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-5-yn-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 166440801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166440801 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.