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

C42H76B2O6 — CID 69080329

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

2-[2,5-didodecoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 69080329) has the molecular formula C42H76B2O6 and a molecular weight of 698.69 g/mol. Its IUPAC name is 2-[2,5-didodecoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[2,5-didodecoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 69080329
• Molecular Formula: C42H76B2O6
• Molecular Weight: 698.69 g/mol
• Exact Mass: 698.58
• IUPAC Name: 2-[2,5-didodecoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCCCCCCCCCCCOc1cc(B2OC(C)(C)C(C)(C)O2)c(OCCCCCCCCCCCC)cc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C42H76B2O6/c1-11-13-15-17-19-21-23-25-27-29-31-45-37-33-36(44-49-41(7,8)42(9,10)50-44)38(34-35(37)43-47-39(3,4)40(5,6)48-43)46-32-30-28-26-24-22-20-18-16-14-12-2/h33-34H,11-32H2,1-10H3
• InChIKey: GHFTUTLBKIDVBV-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.69
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2,5-didodecoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 69080329) is 2-[2,5-didodecoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

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

The canonical SMILES for 2-[2,5-didodecoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCCCCCCOc1cc(B2OC(C)(C)C(C)(C)O2)c(OCCCCCCCCCCCC)cc1B1OC(C)(C)C(C)(C)O1.

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

The InChIKey is GHFTUTLBKIDVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H76B2O6/c1-11-13-15-17-19-21-23-25-27-29-31-45-37-33-36(44-49-41(7,8)42(9,10)50-44)38(34-35(37)43-47-39(3,4)40(5,6)48-43)46-32-30-28-26-24-22-20-18-16-14-12-2/h33-34H,11-32H2,1-10H3.

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

2-[2,5-didodecoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 698.69 g/mol, XLogP of 10.88, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-didodecoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 69080329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).