(4-tert-butylphenyl)-[4-(4-hydroxy-3,5-diiodophenoxy)-2-methylphenyl]iodanium

C23H22I3O2+ — CID 162496495

IUPAC(4-tert-butylphenyl)-[4-(4-hydroxy-3,5-diiodophenoxy)-2-methylphenyl]iodanium
SMILESCc1cc(Oc2cc(I)c(O)c(I)c2)ccc1[I+]c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H21I3O2/c1-14-11-17(28-18-12-19(24)22(27)20(25)13-18)9-10-21(14)26-16-7-5-15(6-8-16)23(2,3)4/h5-13H,1-4H3/p+1
InChIKeyWLOMKVGCVVGCAB-UHFFFAOYSA-O
MW711.14 g/mol
LogP4.13
Rot. Bonds4

About (4-tert-butylphenyl)-[4-(4-hydroxy-3,5-diiodophenoxy)-2-methylphenyl]iodanium

(4-tert-butylphenyl)-[4-(4-hydroxy-3,5-diiodophenoxy)-2-methylphenyl]iodanium (PubChem CID 162496495) has the molecular formula C23H22I3O2+ and a molecular weight of 711.14 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(4-hydroxy-3,5-diiodophenoxy)-2-methylphenyl]iodanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(4-hydroxy-3,5-diiodophenoxy)-2-methylphenyl]iodanium
PubChem CID162496495
Molecular FormulaC23H22I3O2+
Molecular Weight711.14 g/mol
Exact Mass710.87
IUPAC Name(4-tert-butylphenyl)-[4-(4-hydroxy-3,5-diiodophenoxy)-2-methylphenyl]iodanium
SMILESCc1cc(Oc2cc(I)c(O)c(I)c2)ccc1[I+]c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H21I3O2/c1-14-11-17(28-18-12-19(24)22(27)20(25)13-18)9-10-21(14)26-16-7-5-15(6-8-16)23(2,3)4/h5-13H,1-4H3/p+1
InChIKeyWLOMKVGCVVGCAB-UHFFFAOYSA-O
XLogP4.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.14
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl)-[4-(4-iodophenoxy)-2-methylphenyl]iodanium
CID 162496497
(4-tert-butylphenyl)-[4-[2-(4-iodophenyl)propan-2-yloxy]-2-methylphenyl]iodanium
CID 167331552
[4-(4-hydroxy-2,5-diiodophenoxy)-2-methylphenyl]-[4-(trifluoromethyl)phenyl]iodanium
CID 165064101
(4-tert-butylphenyl)-[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenoxy]-2-methylphenyl]iodanium
CID 163544449
(4-tert-butylphenyl)-[4-[[3,5-diiodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium
CID 169283583
methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate
CID 135375152
(4-tert-butylphenyl)-[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium
CID 169283610
(4-tert-butylphenyl)-[2-methyl-4-[[4-[2-(oxan-2-yloxy)-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium
CID 166512297
4-[4-(4-tert-butylphenoxy)phenoxy]phenol
CID 143727417
4-[4-(aminomethyl)phenoxy]-2,6-diiodophenol
CID 155040115
2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenoxy)phenol
CID 18178010
bis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide
CID 159512622

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-(4-hydroxy-3,5-diiodophenoxy)-2-methylphenyl]iodanium?
The IUPAC name of (4-tert-butylphenyl)-[4-(4-hydroxy-3,5-diiodophenoxy)-2-methylphenyl]iodanium (CID 162496495) is (4-tert-butylphenyl)-[4-(4-hydroxy-3,5-diiodophenoxy)-2-methylphenyl]iodanium.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(4-hydroxy-3,5-diiodophenoxy)-2-methylphenyl]iodanium?
The canonical SMILES for (4-tert-butylphenyl)-[4-(4-hydroxy-3,5-diiodophenoxy)-2-methylphenyl]iodanium is Cc1cc(Oc2cc(I)c(O)c(I)c2)ccc1[I+]c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[4-(4-hydroxy-3,5-diiodophenoxy)-2-methylphenyl]iodanium?
The InChIKey is WLOMKVGCVVGCAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21I3O2/c1-14-11-17(28-18-12-19(24)22(27)20(25)13-18)9-10-21(14)26-16-7-5-15(6-8-16)23(2,3)4/h5-13H,1-4H3/p+1.
What are the key properties of (4-tert-butylphenyl)-[4-(4-hydroxy-3,5-diiodophenoxy)-2-methylphenyl]iodanium?
(4-tert-butylphenyl)-[4-(4-hydroxy-3,5-diiodophenoxy)-2-methylphenyl]iodanium has a molecular weight of 711.14 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(4-hydroxy-3,5-diiodophenoxy)-2-methylphenyl]iodanium is sourced from PubChem (CID 162496495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).