4,4,5,5-tetramethyl-2-(5-methyl-2-phenylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane

C19H25BO2 — CID 101255930

About 4,4,5,5-tetramethyl-2-(5-methyl-2-phenylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(5-methyl-2-phenylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane (PubChem CID 101255930) has the molecular formula C19H25BO2 and a molecular weight of 296.22 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(5-methyl-2-phenylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-(5-methyl-2-phenylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane
• PubChem CID: 101255930
• Molecular Formula: C19H25BO2
• Molecular Weight: 296.22 g/mol
• Exact Mass: 296.19
• IUPAC Name: 4,4,5,5-tetramethyl-2-(5-methyl-2-phenylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane
• SMILES: CC1=CCC(c2ccccc2)=C(B2OC(C)(C)C(C)(C)O2)C1
• InChI: InChI=1S/C19H25BO2/c1-14-11-12-16(15-9-7-6-8-10-15)17(13-14)20-21-18(2,3)19(4,5)22-20/h6-11H,12-13H2,1-5H3
• InChIKey: SBGHBZKZWCULCF-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.22
LogP ≤ 5	4.81
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 4,4,5,5-tetramethyl-2-(5-methyl-2-phenylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-(5-methyl-2-phenylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane (CID 101255930) is 4,4,5,5-tetramethyl-2-(5-methyl-2-phenylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-(5-methyl-2-phenylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-(5-methyl-2-phenylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane is CC1=CCC(c2ccccc2)=C(B2OC(C)(C)C(C)(C)O2)C1.

What is the InChIKey of 4,4,5,5-tetramethyl-2-(5-methyl-2-phenylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane?

The InChIKey is SBGHBZKZWCULCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BO2/c1-14-11-12-16(15-9-7-6-8-10-15)17(13-14)20-21-18(2,3)19(4,5)22-20/h6-11H,12-13H2,1-5H3.

What are the key properties of 4,4,5,5-tetramethyl-2-(5-methyl-2-phenylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-(5-methyl-2-phenylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane has a molecular weight of 296.22 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-(5-methyl-2-phenylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 101255930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).