4,4,5,5-tetramethyl-2-[1,1,3,3-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-1,3,2-dioxaborolane

C33H63B5O10 — CID 177454416

About 4,4,5,5-tetramethyl-2-[1,1,3,3-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[1,1,3,3-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-1,3,2-dioxaborolane (PubChem CID 177454416) has the molecular formula C33H63B5O10 and a molecular weight of 673.92 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[1,1,3,3-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[1,1,3,3-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-1,3,2-dioxaborolane
• PubChem CID: 177454416
• Molecular Formula: C33H63B5O10
• Molecular Weight: 673.92 g/mol
• Exact Mass: 674.49
• IUPAC Name: 4,4,5,5-tetramethyl-2-[1,1,3,3-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(C(B2OC(C)(C)C(C)(C)O2)C(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/C33H63B5O10/c1-24(2)25(3,4)40-34(39-24)21(22(35-41-26(5,6)27(7,8)42-35)36-43-28(9,10)29(11,12)44-36)23(37-45-30(13,14)31(15,16)46-37)38-47-32(17,18)33(19,20)48-38/h21-23H,1-20H3
• InChIKey: BVRABSWPDPQFNY-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 92.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.92
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[1,1,3,3-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[1,1,3,3-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-1,3,2-dioxaborolane (CID 177454416) is 4,4,5,5-tetramethyl-2-[1,1,3,3-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[1,1,3,3-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[1,1,3,3-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-1,3,2-dioxaborolane is CC1(C)OB(C(B2OC(C)(C)C(C)(C)O2)C(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-[1,1,3,3-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-1,3,2-dioxaborolane?

The InChIKey is BVRABSWPDPQFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63B5O10/c1-24(2)25(3,4)40-34(39-24)21(22(35-41-26(5,6)27(7,8)42-35)36-43-28(9,10)29(11,12)44-36)23(37-45-30(13,14)31(15,16)46-37)38-47-32(17,18)33(19,20)48-38/h21-23H,1-20H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[1,1,3,3-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[1,1,3,3-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-1,3,2-dioxaborolane has a molecular weight of 673.92 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[1,1,3,3-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 177454416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).