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

C28H45B3O6 — CID 132917896

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

4,4,5,5-tetramethyl-2-[4-phenyl-1,1-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1,3,2-dioxaborolane (PubChem CID 132917896) has the molecular formula C28H45B3O6 and a molecular weight of 510.10 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-phenyl-1,1-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[4-phenyl-1,1-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1,3,2-dioxaborolane
• PubChem CID: 132917896
• Molecular Formula: C28H45B3O6
• Molecular Weight: 510.10 g/mol
• Exact Mass: 510.35
• IUPAC Name: 4,4,5,5-tetramethyl-2-[4-phenyl-1,1-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(C(CCc2ccccc2)=C(B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
• InChI: InChI=1S/C28H45B3O6/c1-23(2)24(3,4)33-29(32-23)21(19-18-20-16-14-13-15-17-20)22(30-34-25(5,6)26(7,8)35-30)31-36-27(9,10)28(11,12)37-31/h13-17H,18-19H2,1-12H3
• InChIKey: WCJIKKQAHABFOI-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.10
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4,4,5,5-tetramethyl-2-[4-phenyl-1,1-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1,3,2-dioxaborolane (CID 132917896) is 4,4,5,5-tetramethyl-2-[4-phenyl-1,1-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1,3,2-dioxaborolane.

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

The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-phenyl-1,1-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1,3,2-dioxaborolane is CC1(C)OB(C(CCc2ccccc2)=C(B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)OC1(C)C.

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

The InChIKey is WCJIKKQAHABFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45B3O6/c1-23(2)24(3,4)33-29(32-23)21(19-18-20-16-14-13-15-17-20)22(30-34-25(5,6)26(7,8)35-30)31-36-27(9,10)28(11,12)37-31/h13-17H,18-19H2,1-12H3.

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

4,4,5,5-tetramethyl-2-[4-phenyl-1,1-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1,3,2-dioxaborolane has a molecular weight of 510.10 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[4-phenyl-1,1-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 132917896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).