2-[(2Z)-2,3-dibenzylhepta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C27H35BO2 — CID 177485824

About 2-[(2Z)-2,3-dibenzylhepta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(2Z)-2,3-dibenzylhepta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 177485824) has the molecular formula C27H35BO2 and a molecular weight of 402.39 g/mol. Its IUPAC name is 2-[(2Z)-2,3-dibenzylhepta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[(2Z)-2,3-dibenzylhepta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 177485824
• Molecular Formula: C27H35BO2
• Molecular Weight: 402.39 g/mol
• Exact Mass: 402.27
• IUPAC Name: 2-[(2Z)-2,3-dibenzylhepta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: C=CCC/C(Cc1ccccc1)=C(\CB1OC(C)(C)C(C)(C)O1)Cc1ccccc1
• InChI: InChI=1S/C27H35BO2/c1-6-7-18-24(19-22-14-10-8-11-15-22)25(20-23-16-12-9-13-17-23)21-28-29-26(2,3)27(4,5)30-28/h6,8-17H,1,7,18-21H2,2-5H3/b25-24+
• InChIKey: IXHKFRKLMBGBLY-OCOZRVBESA-N
• XLogP: 6.83
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.39
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2,3-dibenzylhepta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[(2Z)-2,3-dibenzylhepta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 177485824) is 2-[(2Z)-2,3-dibenzylhepta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[(2Z)-2,3-dibenzylhepta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[(2Z)-2,3-dibenzylhepta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=CCC/C(Cc1ccccc1)=C(\CB1OC(C)(C)C(C)(C)O1)Cc1ccccc1.

What is the InChIKey of 2-[(2Z)-2,3-dibenzylhepta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is IXHKFRKLMBGBLY-OCOZRVBESA-N. The full InChI is InChI=1S/C27H35BO2/c1-6-7-18-24(19-22-14-10-8-11-15-22)25(20-23-16-12-9-13-17-23)21-28-29-26(2,3)27(4,5)30-28/h6,8-17H,1,7,18-21H2,2-5H3/b25-24+.

What are the key properties of 2-[(2Z)-2,3-dibenzylhepta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[(2Z)-2,3-dibenzylhepta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 402.39 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2,3-dibenzylhepta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 177485824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).