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

C30H50B4O8 — CID 66897544

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

4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 66897544) has the molecular formula C30H50B4O8 and a molecular weight of 581.97 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
• PubChem CID: 66897544
• Molecular Formula: C30H50B4O8
• Molecular Weight: 581.97 g/mol
• Exact Mass: 582.39
• IUPAC Name: 4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)c(B3OC(C)(C)C(C)(C)O3)cc2B2OC(C)(C)C(C)(C)O2)OC1(C)C
• InChI: InChI=1S/C30H50B4O8/c1-23(2)24(3,4)36-31(35-23)19-17-21(33-39-27(9,10)28(11,12)40-33)22(34-41-29(13,14)30(15,16)42-34)18-20(19)32-37-25(5,6)26(7,8)38-32/h17-18H,1-16H3
• InChIKey: ONAIUNJQSUOIMG-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.97
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane (CID 66897544) is 4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane.

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

The canonical SMILES for 4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)c(B3OC(C)(C)C(C)(C)O3)cc2B2OC(C)(C)C(C)(C)O2)OC1(C)C.

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

The InChIKey is ONAIUNJQSUOIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50B4O8/c1-23(2)24(3,4)36-31(35-23)19-17-21(33-39-27(9,10)28(11,12)40-33)22(34-41-29(13,14)30(15,16)42-34)18-20(19)32-37-25(5,6)26(7,8)38-32/h17-18H,1-16H3.

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

4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 581.97 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 66897544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).