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

C23H31BIN2P — CID 88710039

IUPAC[tert-butyl-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]boranyl]-phenylphosphane iodide
SMILESCc1cc(C)c(-n2cc[n+](CB(Pc3ccccc3)C(C)(C)C)c2)c(C)c1.[I-]
InChIInChI=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
InChIKeyLFQKDEBUEPMCQF-UHFFFAOYSA-M
MW504.21 g/mol
LogP2.03
Rot. Bonds5

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 CID88710039
Molecular FormulaC23H31BIN2P
Molecular Weight504.21 g/mol
Exact Mass504.14
IUPAC Name[tert-butyl-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]boranyl]-phenylphosphane iodide
SMILESCc1cc(C)c(-n2cc[n+](CB(Pc3ccccc3)C(C)(C)C)c2)c(C)c1.[I-]
InChIInChI=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
InChIKeyLFQKDEBUEPMCQF-UHFFFAOYSA-M
XLogP2.03
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.21
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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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).