1,3,5-triiodo-2-[2-(2-iodophenyl)butan-2-yl]benzene

C16H14I4 — CID 174807574

IUPAC1,3,5-triiodo-2-[2-(2-iodophenyl)butan-2-yl]benzene
SMILESCCC(C)(c1ccccc1I)c1c(I)cc(I)cc1I
InChIInChI=1S/C16H14I4/c1-3-16(2,11-6-4-5-7-12(11)18)15-13(19)8-10(17)9-14(15)20/h4-9H,3H2,1-2H3
InChIKeyDXZUCTJKTGIVDC-UHFFFAOYSA-N
MW713.90 g/mol
LogP6.82
Rot. Bonds3

About 1,3,5-triiodo-2-[2-(2-iodophenyl)butan-2-yl]benzene

1,3,5-triiodo-2-[2-(2-iodophenyl)butan-2-yl]benzene (PubChem CID 174807574) has the molecular formula C16H14I4 and a molecular weight of 713.90 g/mol. Its IUPAC name is 1,3,5-triiodo-2-[2-(2-iodophenyl)butan-2-yl]benzene.

Molecular Properties

Compound Name1,3,5-triiodo-2-[2-(2-iodophenyl)butan-2-yl]benzene
PubChem CID174807574
Molecular FormulaC16H14I4
Molecular Weight713.90 g/mol
Exact Mass713.73
IUPAC Name1,3,5-triiodo-2-[2-(2-iodophenyl)butan-2-yl]benzene
SMILESCCC(C)(c1ccccc1I)c1c(I)cc(I)cc1I
InChIInChI=1S/C16H14I4/c1-3-16(2,11-6-4-5-7-12(11)18)15-13(19)8-10(17)9-14(15)20/h4-9H,3H2,1-2H3
InChIKeyDXZUCTJKTGIVDC-UHFFFAOYSA-N
XLogP6.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.90
LogP ≤ 56.82
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 1,3,5-triiodo-2-[2-(2-iodophenyl)butan-2-yl]benzene?
The IUPAC name of 1,3,5-triiodo-2-[2-(2-iodophenyl)butan-2-yl]benzene (CID 174807574) is 1,3,5-triiodo-2-[2-(2-iodophenyl)butan-2-yl]benzene.
What is the SMILES notation for 1,3,5-triiodo-2-[2-(2-iodophenyl)butan-2-yl]benzene?
The canonical SMILES for 1,3,5-triiodo-2-[2-(2-iodophenyl)butan-2-yl]benzene is CCC(C)(c1ccccc1I)c1c(I)cc(I)cc1I.
What is the InChIKey of 1,3,5-triiodo-2-[2-(2-iodophenyl)butan-2-yl]benzene?
The InChIKey is DXZUCTJKTGIVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14I4/c1-3-16(2,11-6-4-5-7-12(11)18)15-13(19)8-10(17)9-14(15)20/h4-9H,3H2,1-2H3.
What are the key properties of 1,3,5-triiodo-2-[2-(2-iodophenyl)butan-2-yl]benzene?
1,3,5-triiodo-2-[2-(2-iodophenyl)butan-2-yl]benzene has a molecular weight of 713.90 g/mol, XLogP of 6.82, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triiodo-2-[2-(2-iodophenyl)butan-2-yl]benzene is sourced from PubChem (CID 174807574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).