4,4,5,5-tetramethyl-2-[1,1,7,8,8-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane

C44H80B6O12 — CID 132917901

About 4,4,5,5-tetramethyl-2-[1,1,7,8,8-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[1,1,7,8,8-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane (PubChem CID 132917901) has the molecular formula C44H80B6O12 and a molecular weight of 865.98 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[1,1,7,8,8-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[1,1,7,8,8-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane
• PubChem CID: 132917901
• Molecular Formula: C44H80B6O12
• Molecular Weight: 865.98 g/mol
• Exact Mass: 866.62
• IUPAC Name: 4,4,5,5-tetramethyl-2-[1,1,7,8,8-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(C(CCCCC(B2OC(C)(C)C(C)(C)O2)=C(B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)=C(B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
• InChI: InChI=1S/C44H80B6O12/c1-33(2)34(3,4)52-45(51-33)29(31(47-55-37(9,10)38(11,12)56-47)48-57-39(13,14)40(15,16)58-48)27-25-26-28-30(46-53-35(5,6)36(7,8)54-46)32(49-59-41(17,18)42(19,20)60-49)50-61-43(21,22)44(23,24)62-50/h25-28H2,1-24H3
• InChIKey: GFPKPGSLCUWQFK-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 110.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.98
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[1,1,7,8,8-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[1,1,7,8,8-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane (CID 132917901) is 4,4,5,5-tetramethyl-2-[1,1,7,8,8-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[1,1,7,8,8-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[1,1,7,8,8-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane is CC1(C)OB(C(CCCCC(B2OC(C)(C)C(C)(C)O2)=C(B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)=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-[1,1,7,8,8-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane?

The InChIKey is GFPKPGSLCUWQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H80B6O12/c1-33(2)34(3,4)52-45(51-33)29(31(47-55-37(9,10)38(11,12)56-47)48-57-39(13,14)40(15,16)58-48)27-25-26-28-30(46-53-35(5,6)36(7,8)54-46)32(49-59-41(17,18)42(19,20)60-49)50-61-43(21,22)44(23,24)62-50/h25-28H2,1-24H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[1,1,7,8,8-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[1,1,7,8,8-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane has a molecular weight of 865.98 g/mol, XLogP of 8.93, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[1,1,7,8,8-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 132917901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).