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

C28H46B2O4 — CID 134904589

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

4,4,5,5-tetramethyl-2-[(Z)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-1-en-2-yl]-1,3,2-dioxaborolane (PubChem CID 134904589) has the molecular formula C28H46B2O4 and a molecular weight of 468.30 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(Z)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-1-en-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[(Z)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-1-en-2-yl]-1,3,2-dioxaborolane
• PubChem CID: 134904589
• Molecular Formula: C28H46B2O4
• Molecular Weight: 468.30 g/mol
• Exact Mass: 468.36
• IUPAC Name: 4,4,5,5-tetramethyl-2-[(Z)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-1-en-2-yl]-1,3,2-dioxaborolane
• SMILES: CCCCCCCC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1ccccc1
• InChI: InChI=1S/C28H46B2O4/c1-10-11-12-13-14-18-21-23(29-31-25(2,3)26(4,5)32-29)24(22-19-16-15-17-20-22)30-33-27(6,7)28(8,9)34-30/h15-17,19-20H,10-14,18,21H2,1-9H3/b24-23-
• InChIKey: YGEPIFOPGVIWQO-VHXPQNKSSA-N
• XLogP: 7.45
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.30
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 4,4,5,5-tetramethyl-2-[(Z)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-1-en-2-yl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[(Z)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-1-en-2-yl]-1,3,2-dioxaborolane (CID 134904589) is 4,4,5,5-tetramethyl-2-[(Z)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-1-en-2-yl]-1,3,2-dioxaborolane.

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

The canonical SMILES for 4,4,5,5-tetramethyl-2-[(Z)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-1-en-2-yl]-1,3,2-dioxaborolane is CCCCCCCC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1ccccc1.

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

The InChIKey is YGEPIFOPGVIWQO-VHXPQNKSSA-N. The full InChI is InChI=1S/C28H46B2O4/c1-10-11-12-13-14-18-21-23(29-31-25(2,3)26(4,5)32-29)24(22-19-16-15-17-20-22)30-33-27(6,7)28(8,9)34-30/h15-17,19-20H,10-14,18,21H2,1-9H3/b24-23-.

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

4,4,5,5-tetramethyl-2-[(Z)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-1-en-2-yl]-1,3,2-dioxaborolane has a molecular weight of 468.30 g/mol, XLogP of 7.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[(Z)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-1-en-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 134904589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).