(4-tert-butylphenyl)-[4-[2-(4-iodophenyl)propan-2-yloxy]-2-methylphenyl]iodanium

C26H29I2O+ — CID 167331552

IUPAC(4-tert-butylphenyl)-[4-[2-(4-iodophenyl)propan-2-yloxy]-2-methylphenyl]iodanium
SMILESCc1cc(OC(C)(C)c2ccc(I)cc2)ccc1[I+]c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H29I2O/c1-18-17-23(29-26(5,6)20-7-11-21(27)12-8-20)15-16-24(18)28-22-13-9-19(10-14-22)25(2,3)4/h7-17H,1-6H3/q+1
InChIKeyGJIHRWAYDHFHAY-UHFFFAOYSA-N
MW611.33 g/mol
LogP4.34
Rot. Bonds5

About (4-tert-butylphenyl)-[4-[2-(4-iodophenyl)propan-2-yloxy]-2-methylphenyl]iodanium

(4-tert-butylphenyl)-[4-[2-(4-iodophenyl)propan-2-yloxy]-2-methylphenyl]iodanium (PubChem CID 167331552) has the molecular formula C26H29I2O+ and a molecular weight of 611.33 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-[2-(4-iodophenyl)propan-2-yloxy]-2-methylphenyl]iodanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-[2-(4-iodophenyl)propan-2-yloxy]-2-methylphenyl]iodanium
PubChem CID167331552
Molecular FormulaC26H29I2O+
Molecular Weight611.33 g/mol
Exact Mass611.03
IUPAC Name(4-tert-butylphenyl)-[4-[2-(4-iodophenyl)propan-2-yloxy]-2-methylphenyl]iodanium
SMILESCc1cc(OC(C)(C)c2ccc(I)cc2)ccc1[I+]c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H29I2O/c1-18-17-23(29-26(5,6)20-7-11-21(27)12-8-20)15-16-24(18)28-22-13-9-19(10-14-22)25(2,3)4/h7-17H,1-6H3/q+1
InChIKeyGJIHRWAYDHFHAY-UHFFFAOYSA-N
XLogP4.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.33
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-[4-[2-(4-iodophenyl)propan-2-yloxy]-2-methylphenyl]iodanium?
The IUPAC name of (4-tert-butylphenyl)-[4-[2-(4-iodophenyl)propan-2-yloxy]-2-methylphenyl]iodanium (CID 167331552) is (4-tert-butylphenyl)-[4-[2-(4-iodophenyl)propan-2-yloxy]-2-methylphenyl]iodanium.
What is the SMILES notation for (4-tert-butylphenyl)-[4-[2-(4-iodophenyl)propan-2-yloxy]-2-methylphenyl]iodanium?
The canonical SMILES for (4-tert-butylphenyl)-[4-[2-(4-iodophenyl)propan-2-yloxy]-2-methylphenyl]iodanium is Cc1cc(OC(C)(C)c2ccc(I)cc2)ccc1[I+]c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[4-[2-(4-iodophenyl)propan-2-yloxy]-2-methylphenyl]iodanium?
The InChIKey is GJIHRWAYDHFHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29I2O/c1-18-17-23(29-26(5,6)20-7-11-21(27)12-8-20)15-16-24(18)28-22-13-9-19(10-14-22)25(2,3)4/h7-17H,1-6H3/q+1.
What are the key properties of (4-tert-butylphenyl)-[4-[2-(4-iodophenyl)propan-2-yloxy]-2-methylphenyl]iodanium?
(4-tert-butylphenyl)-[4-[2-(4-iodophenyl)propan-2-yloxy]-2-methylphenyl]iodanium has a molecular weight of 611.33 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-[2-(4-iodophenyl)propan-2-yloxy]-2-methylphenyl]iodanium is sourced from PubChem (CID 167331552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).