4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]-1,3,2-dioxaborolane

C28H48B4O8 — CID 139038606

IUPAC4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C#CB2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(C#CB2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/2C14H24B2O4/c2*1-11(2)12(3,4)18-15(17-11)9-10-16-19-13(5,6)14(7,8)20-16/h2*1-8H3
InChIKeyWJHYVNMMTFCHQO-UHFFFAOYSA-N
MW555.93 g/mol
LogP4.51
Rot. Bonds

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

4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]-1,3,2-dioxaborolane (PubChem CID 139038606) has the molecular formula C28H48B4O8 and a molecular weight of 555.93 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]-1,3,2-dioxaborolane
PubChem CID139038606
Molecular FormulaC28H48B4O8
Molecular Weight555.93 g/mol
Exact Mass556.37
IUPAC Name4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C#CB2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(C#CB2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/2C14H24B2O4/c2*1-11(2)12(3,4)18-15(17-11)9-10-16-19-13(5,6)14(7,8)20-16/h2*1-8H3
InChIKeyWJHYVNMMTFCHQO-UHFFFAOYSA-N
XLogP4.51
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.93
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]-1,3,2-dioxaborolane (CID 139038606) is 4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]-1,3,2-dioxaborolane is CC1(C)OB(C#CB2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(C#CB2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]-1,3,2-dioxaborolane?
The InChIKey is WJHYVNMMTFCHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H24B2O4/c2*1-11(2)12(3,4)18-15(17-11)9-10-16-19-13(5,6)14(7,8)20-16/h2*1-8H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]-1,3,2-dioxaborolane has a molecular weight of 555.93 g/mol, XLogP of 4.51, 0 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-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 139038606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).