tert-butyliodanium;tetraphenylboranuide

C28H30BI — CID 156646741

IUPACtert-butyliodanium;tetraphenylboranuide
SMILESCC(C)(C)[IH+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C4H10I/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-4(2,3)5/h1-20H;5H,1-3H3/q-1;+1
InChIKeyXGVISGKOUZKZKY-UHFFFAOYSA-N
MW504.26 g/mol
LogP1.13
Rot. Bonds4

About tert-butyliodanium;tetraphenylboranuide

tert-butyliodanium;tetraphenylboranuide (PubChem CID 156646741) has the molecular formula C28H30BI and a molecular weight of 504.26 g/mol. Its IUPAC name is tert-butyliodanium;tetraphenylboranuide.

Molecular Properties

Compound Nametert-butyliodanium;tetraphenylboranuide
PubChem CID156646741
Molecular FormulaC28H30BI
Molecular Weight504.26 g/mol
Exact Mass504.15
IUPAC Nametert-butyliodanium;tetraphenylboranuide
SMILESCC(C)(C)[IH+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C4H10I/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-4(2,3)5/h1-20H;5H,1-3H3/q-1;+1
InChIKeyXGVISGKOUZKZKY-UHFFFAOYSA-N
XLogP1.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.26
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyliodanium;tetraphenylboranuide?
The IUPAC name of tert-butyliodanium;tetraphenylboranuide (CID 156646741) is tert-butyliodanium;tetraphenylboranuide.
What is the SMILES notation for tert-butyliodanium;tetraphenylboranuide?
The canonical SMILES for tert-butyliodanium;tetraphenylboranuide is CC(C)(C)[IH+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyliodanium;tetraphenylboranuide?
The InChIKey is XGVISGKOUZKZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C4H10I/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-4(2,3)5/h1-20H;5H,1-3H3/q-1;+1.
What are the key properties of tert-butyliodanium;tetraphenylboranuide?
tert-butyliodanium;tetraphenylboranuide has a molecular weight of 504.26 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyliodanium;tetraphenylboranuide is sourced from PubChem (CID 156646741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).