2,4,5-trimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole

C18H25BN2O2 — CID 168993577

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

2,4,5-trimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole (PubChem CID 168993577) has the molecular formula C18H25BN2O2 and a molecular weight of 312.22 g/mol. Its IUPAC name is 2,4,5-trimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole.

Molecular Properties

• Compound Name: 2,4,5-trimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole
• PubChem CID: 168993577
• Molecular Formula: C18H25BN2O2
• Molecular Weight: 312.22 g/mol
• Exact Mass: 312.20
• IUPAC Name: 2,4,5-trimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole
• SMILES: Cc1nc(C)n(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1C
• InChI: InChI=1S/C18H25BN2O2/c1-12-13(2)21(14(3)20-12)16-10-8-15(9-11-16)19-22-17(4,5)18(6,7)23-19/h8-11H,1-7H3
• InChIKey: RNMUARVUYRQQBS-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 36.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.22
LogP ≤ 5	3.10
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 2,4,5-trimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole?

The IUPAC name of 2,4,5-trimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole (CID 168993577) is 2,4,5-trimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole.

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

The canonical SMILES for 2,4,5-trimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole is Cc1nc(C)n(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1C.

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

The InChIKey is RNMUARVUYRQQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O2/c1-12-13(2)21(14(3)20-12)16-10-8-15(9-11-16)19-22-17(4,5)18(6,7)23-19/h8-11H,1-7H3.

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

2,4,5-trimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole has a molecular weight of 312.22 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,5-trimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole is sourced from PubChem (CID 168993577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).