(4-tert-butylphenyl)-phenyliodanium;phenyl-(2,4,6-tritert-butylphenyl)iodanium

C40H52I2+2 — CID 157112729

IUPAC(4-tert-butylphenyl)-phenyliodanium;phenyl-(2,4,6-tritert-butylphenyl)iodanium
SMILESCC(C)(C)c1cc(C(C)(C)C)c([I+]c2ccccc2)c(C(C)(C)C)c1.CC(C)(C)c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C24H34I.C16H18I/c1-22(2,3)17-15-19(23(4,5)6)21(20(16-17)24(7,8)9)25-18-13-11-10-12-14-18;1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14/h10-16H,1-9H3;4-12H,1-3H3/q2*+1
InChIKeyAHASHQXUEVYKLG-UHFFFAOYSA-N
MW786.66 g/mol
LogP4.82
Rot. Bonds4

About (4-tert-butylphenyl)-phenyliodanium;phenyl-(2,4,6-tritert-butylphenyl)iodanium

(4-tert-butylphenyl)-phenyliodanium;phenyl-(2,4,6-tritert-butylphenyl)iodanium (PubChem CID 157112729) has the molecular formula C40H52I2+2 and a molecular weight of 786.66 g/mol. Its IUPAC name is (4-tert-butylphenyl)-phenyliodanium;phenyl-(2,4,6-tritert-butylphenyl)iodanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-phenyliodanium;phenyl-(2,4,6-tritert-butylphenyl)iodanium
PubChem CID157112729
Molecular FormulaC40H52I2+2
Molecular Weight786.66 g/mol
Exact Mass786.21
IUPAC Name(4-tert-butylphenyl)-phenyliodanium;phenyl-(2,4,6-tritert-butylphenyl)iodanium
SMILESCC(C)(C)c1cc(C(C)(C)C)c([I+]c2ccccc2)c(C(C)(C)C)c1.CC(C)(C)c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C24H34I.C16H18I/c1-22(2,3)17-15-19(23(4,5)6)21(20(16-17)24(7,8)9)25-18-13-11-10-12-14-18;1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14/h10-16H,1-9H3;4-12H,1-3H3/q2*+1
InChIKeyAHASHQXUEVYKLG-UHFFFAOYSA-N
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500786.66
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-phenyliodanium;phenyl-(2,4,6-tritert-butylphenyl)iodanium?
The IUPAC name of (4-tert-butylphenyl)-phenyliodanium;phenyl-(2,4,6-tritert-butylphenyl)iodanium (CID 157112729) is (4-tert-butylphenyl)-phenyliodanium;phenyl-(2,4,6-tritert-butylphenyl)iodanium.
What is the SMILES notation for (4-tert-butylphenyl)-phenyliodanium;phenyl-(2,4,6-tritert-butylphenyl)iodanium?
The canonical SMILES for (4-tert-butylphenyl)-phenyliodanium;phenyl-(2,4,6-tritert-butylphenyl)iodanium is CC(C)(C)c1cc(C(C)(C)C)c([I+]c2ccccc2)c(C(C)(C)C)c1.CC(C)(C)c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-phenyliodanium;phenyl-(2,4,6-tritert-butylphenyl)iodanium?
The InChIKey is AHASHQXUEVYKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34I.C16H18I/c1-22(2,3)17-15-19(23(4,5)6)21(20(16-17)24(7,8)9)25-18-13-11-10-12-14-18;1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14/h10-16H,1-9H3;4-12H,1-3H3/q2*+1.
What are the key properties of (4-tert-butylphenyl)-phenyliodanium;phenyl-(2,4,6-tritert-butylphenyl)iodanium?
(4-tert-butylphenyl)-phenyliodanium;phenyl-(2,4,6-tritert-butylphenyl)iodanium has a molecular weight of 786.66 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-phenyliodanium;phenyl-(2,4,6-tritert-butylphenyl)iodanium is sourced from PubChem (CID 157112729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).