[tert-butyl-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]boranyl]-phenylphosphane iodide

C23H31BIN2P — CID 88710039

About [tert-butyl-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]boranyl]-phenylphosphane iodide

[tert-butyl-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]boranyl]-phenylphosphane iodide (PubChem CID 88710039) has the molecular formula C23H31BIN2P and a molecular weight of 504.21 g/mol. Its IUPAC name is [tert-butyl-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]boranyl]-phenylphosphane iodide.

Molecular Properties

• Compound Name: [tert-butyl-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]boranyl]-phenylphosphane iodide
• PubChem CID: 88710039
• Molecular Formula: C23H31BIN2P
• Molecular Weight: 504.21 g/mol
• Exact Mass: 504.14
• IUPAC Name: [tert-butyl-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]boranyl]-phenylphosphane iodide
• SMILES: Cc1cc(C)c(-n2cc[n+](CB(Pc3ccccc3)C(C)(C)C)c2)c(C)c1.[I-]
• InChI: InChI=1S/C23H31BN2P.HI/c1-18-14-19(2)22(20(3)15-18)26-13-12-25(17-26)16-24(23(4,5)6)27-21-10-8-7-9-11-21;/h7-15,17,27H,16H2,1-6H3;1H/q+1;/p-1
• InChIKey: LFQKDEBUEPMCQF-UHFFFAOYSA-M
• XLogP: 2.03
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.21
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [tert-butyl-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]boranyl]-phenylphosphane iodide?

The IUPAC name of [tert-butyl-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]boranyl]-phenylphosphane iodide (CID 88710039) is [tert-butyl-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]boranyl]-phenylphosphane iodide.

What is the SMILES notation for [tert-butyl-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]boranyl]-phenylphosphane iodide?

The canonical SMILES for [tert-butyl-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]boranyl]-phenylphosphane iodide is Cc1cc(C)c(-n2cc[n+](CB(Pc3ccccc3)C(C)(C)C)c2)c(C)c1.[I-].

What is the InChIKey of [tert-butyl-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]boranyl]-phenylphosphane iodide?

The InChIKey is LFQKDEBUEPMCQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H31BN2P.HI/c1-18-14-19(2)22(20(3)15-18)26-13-12-25(17-26)16-24(23(4,5)6)27-21-10-8-7-9-11-21;/h7-15,17,27H,16H2,1-6H3;1H/q+1;/p-1.

What are the key properties of [tert-butyl-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]boranyl]-phenylphosphane iodide?

[tert-butyl-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]boranyl]-phenylphosphane iodide has a molecular weight of 504.21 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [tert-butyl-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]boranyl]-phenylphosphane iodide is sourced from PubChem (CID 88710039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).