bis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide

C42H56I2O3 — CID 159512622

IUPACbis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide
SMILESCC(=O)[O-].CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.[OH-]
InChIInChI=1S/2C20H26I.C2H4O2.H2O/c2*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-2(3)4;/h2*7-14H,1-6H3;1H3,(H,3,4);1H2/q2*+1;;/p-2
InChIKeyVDZQIQTUTFPATI-UHFFFAOYSA-L
MW862.72 g/mol
LogP3.40
Rot. Bonds4

About bis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide

bis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide (PubChem CID 159512622) has the molecular formula C42H56I2O3 and a molecular weight of 862.72 g/mol. Its IUPAC name is bis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide.

Molecular Properties

Compound Namebis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide
PubChem CID159512622
Molecular FormulaC42H56I2O3
Molecular Weight862.72 g/mol
Exact Mass862.23
IUPAC Namebis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide
SMILESCC(=O)[O-].CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.[OH-]
InChIInChI=1S/2C20H26I.C2H4O2.H2O/c2*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-2(3)4;/h2*7-14H,1-6H3;1H3,(H,3,4);1H2/q2*+1;;/p-2
InChIKeyVDZQIQTUTFPATI-UHFFFAOYSA-L
XLogP3.40
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500862.72
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate)
CID 157264437
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
magnesium;4-tert-butylbenzoate;hydroxide
CID 139776214
bis(4-tert-butylphenyl)iodanium;ethane;triphenylsulfanium
CID 87387831
bis(4-tert-butylphenyl)iodanium;N-methylacetonitrilium
CID 160769257
magnesium 4-tert-butylbenzoate
CID 21117899
bis(4-tert-butylphenyl)iodanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
CID 162111776
bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
CID 159324580
5-tert-butyl-2-(4-tert-butylphenyl)iodoniobenzenesulfonate
CID 156674854
acetic acid;1-tert-butyl-4-iodobenzene
CID 172850232
bis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate)
CID 160718801
bis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate
CID 159627651

Frequently Asked Questions

What is the IUPAC name of bis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide?
The IUPAC name of bis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide (CID 159512622) is bis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide.
What is the SMILES notation for bis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide?
The canonical SMILES for bis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide is CC(=O)[O-].CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.[OH-].
What is the InChIKey of bis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide?
The InChIKey is VDZQIQTUTFPATI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H26I.C2H4O2.H2O/c2*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-2(3)4;/h2*7-14H,1-6H3;1H3,(H,3,4);1H2/q2*+1;;/p-2.
What are the key properties of bis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide?
bis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide has a molecular weight of 862.72 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide is sourced from PubChem (CID 159512622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).