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

C27H38B2O4 — CID 177461570

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

4,4,5,5-tetramethyl-2-[1-[4-(4-methylphenyl)phenyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane (PubChem CID 177461570) has the molecular formula C27H38B2O4 and a molecular weight of 448.22 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[1-[4-(4-methylphenyl)phenyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[1-[4-(4-methylphenyl)phenyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
• PubChem CID: 177461570
• Molecular Formula: C27H38B2O4
• Molecular Weight: 448.22 g/mol
• Exact Mass: 448.30
• IUPAC Name: 4,4,5,5-tetramethyl-2-[1-[4-(4-methylphenyl)phenyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
• SMILES: Cc1ccc(-c2ccc(C(C)(B3OC(C)(C)C(C)(C)O3)B3OC(C)(C)C(C)(C)O3)cc2)cc1
• InChI: InChI=1S/C27H38B2O4/c1-19-11-13-20(14-12-19)21-15-17-22(18-16-21)27(10,28-30-23(2,3)24(4,5)31-28)29-32-25(6,7)26(8,9)33-29/h11-18H,1-10H3
• InChIKey: FWDNKWKQIWXGPJ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.22
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 4,4,5,5-tetramethyl-2-[1-[4-(4-methylphenyl)phenyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane (CID 177461570) is 4,4,5,5-tetramethyl-2-[1-[4-(4-methylphenyl)phenyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane.

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

The canonical SMILES for 4,4,5,5-tetramethyl-2-[1-[4-(4-methylphenyl)phenyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane is Cc1ccc(-c2ccc(C(C)(B3OC(C)(C)C(C)(C)O3)B3OC(C)(C)C(C)(C)O3)cc2)cc1.

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

The InChIKey is FWDNKWKQIWXGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38B2O4/c1-19-11-13-20(14-12-19)21-15-17-22(18-16-21)27(10,28-30-23(2,3)24(4,5)31-28)29-32-25(6,7)26(8,9)33-29/h11-18H,1-10H3.

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

4,4,5,5-tetramethyl-2-[1-[4-(4-methylphenyl)phenyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane has a molecular weight of 448.22 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[1-[4-(4-methylphenyl)phenyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 177461570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).