bis[4-(2-phenoxyethyl)phenyl]iodanium

C28H26IO2+ — CID 178069647

IUPACbis[4-(2-phenoxyethyl)phenyl]iodanium
SMILESc1ccc(OCCc2ccc([I+]c3ccc(CCOc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C28H26IO2/c1-3-7-27(8-4-1)30-21-19-23-11-15-25(16-12-23)29-26-17-13-24(14-18-26)20-22-31-28-9-5-2-6-10-28/h1-18H,19-22H2/q+1
InChIKeyBTKMAOOCYWTKKU-UHFFFAOYSA-N
MW521.42 g/mol
LogP3.06
Rot. Bonds10

About bis[4-(2-phenoxyethyl)phenyl]iodanium

bis[4-(2-phenoxyethyl)phenyl]iodanium (PubChem CID 178069647) has the molecular formula C28H26IO2+ and a molecular weight of 521.42 g/mol. Its IUPAC name is bis[4-(2-phenoxyethyl)phenyl]iodanium.

Molecular Properties

Compound Namebis[4-(2-phenoxyethyl)phenyl]iodanium
PubChem CID178069647
Molecular FormulaC28H26IO2+
Molecular Weight521.42 g/mol
Exact Mass521.10
IUPAC Namebis[4-(2-phenoxyethyl)phenyl]iodanium
SMILESc1ccc(OCCc2ccc([I+]c3ccc(CCOc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C28H26IO2/c1-3-7-27(8-4-1)30-21-19-23-11-15-25(16-12-23)29-26-17-13-24(14-18-26)20-22-31-28-9-5-2-6-10-28/h1-18H,19-22H2/q+1
InChIKeyBTKMAOOCYWTKKU-UHFFFAOYSA-N
XLogP3.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenoxy-4-[2-(4-phenoxyphenoxy)ethyl]benzene
CID 130400104
1-(bromomethyl)-4-(2-phenoxyethyl)benzene
CID 174666948
1,4-bis(6-phenoxyhexyl)benzene
CID 86175301
1-(2-phenylethoxy)-4-propylbenzene
CID 70483798
butane;1-(2-phenylethoxy)-4-propylbenzene
CID 142957775
1-methoxy-4-(2-phenylethoxy)benzene
CID 101213669
1-(2-phenoxyethyl)-4-(trifluoromethylsulfanyl)benzene
CID 71232059
[4-(4-bromobutoxy)phenyl]-phenyliodanium
CID 150846349
1-methyl-4-(2-phenylethoxy)benzene;dihydrochloride
CID 174678575
bis[4-(2-chloroethoxy)phenyl]iodanium
CID 20582192
N-[[4-(2-phenylethoxy)phenyl]methyl]cyclopropanamine
CID 39366707
1-(3-phenoxy-1-phenylpropyl)-4-(2-phenylethoxy)benzene
CID 173321187

Frequently Asked Questions

What is the IUPAC name of bis[4-(2-phenoxyethyl)phenyl]iodanium?
The IUPAC name of bis[4-(2-phenoxyethyl)phenyl]iodanium (CID 178069647) is bis[4-(2-phenoxyethyl)phenyl]iodanium.
What is the SMILES notation for bis[4-(2-phenoxyethyl)phenyl]iodanium?
The canonical SMILES for bis[4-(2-phenoxyethyl)phenyl]iodanium is c1ccc(OCCc2ccc([I+]c3ccc(CCOc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of bis[4-(2-phenoxyethyl)phenyl]iodanium?
The InChIKey is BTKMAOOCYWTKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26IO2/c1-3-7-27(8-4-1)30-21-19-23-11-15-25(16-12-23)29-26-17-13-24(14-18-26)20-22-31-28-9-5-2-6-10-28/h1-18H,19-22H2/q+1.
What are the key properties of bis[4-(2-phenoxyethyl)phenyl]iodanium?
bis[4-(2-phenoxyethyl)phenyl]iodanium has a molecular weight of 521.42 g/mol, XLogP of 3.06, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-phenoxyethyl)phenyl]iodanium is sourced from PubChem (CID 178069647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).