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

C38H68B2O4 — CID 70873992

About 2-[2,5-bis(2-butylhexyl)-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-bis(2-butylhexyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 70873992) has the molecular formula C38H68B2O4 and a molecular weight of 610.58 g/mol. Its IUPAC name is 2-[2,5-bis(2-butylhexyl)-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-bis(2-butylhexyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 70873992
• Molecular Formula: C38H68B2O4
• Molecular Weight: 610.58 g/mol
• Exact Mass: 610.53
• IUPAC Name: 2-[2,5-bis(2-butylhexyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCCCC(CCCC)Cc1cc(B2OC(C)(C)C(C)(C)O2)c(CC(CCCC)CCCC)cc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C38H68B2O4/c1-13-17-21-29(22-18-14-2)25-31-27-34(40-43-37(9,10)38(11,12)44-40)32(26-30(23-19-15-3)24-20-16-4)28-33(31)39-41-35(5,6)36(7,8)42-39/h27-30H,13-26H2,1-12H3
• InChIKey: QYPJTQUVBQUYAO-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.58
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(2-butylhexyl)-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-bis(2-butylhexyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 70873992) is 2-[2,5-bis(2-butylhexyl)-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-bis(2-butylhexyl)-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-bis(2-butylhexyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCC(CCCC)Cc1cc(B2OC(C)(C)C(C)(C)O2)c(CC(CCCC)CCCC)cc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 2-[2,5-bis(2-butylhexyl)-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 QYPJTQUVBQUYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68B2O4/c1-13-17-21-29(22-18-14-2)25-31-27-34(40-43-37(9,10)38(11,12)44-40)32(26-30(23-19-15-3)24-20-16-4)28-33(31)39-41-35(5,6)36(7,8)42-39/h27-30H,13-26H2,1-12H3.

What are the key properties of 2-[2,5-bis(2-butylhexyl)-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-bis(2-butylhexyl)-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 610.58 g/mol, XLogP of 9.36, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-bis(2-butylhexyl)-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 70873992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).