[[4-[4-[bis[(2,2,2-trifluoroacetyl)oxy]-lambda3-iodanyl]phenyl]phenyl]-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate

C20H8F12I2O8 — CID 14977555

IUPAC[[4-[4-[bis[(2,2,2-trifluoroacetyl)oxy]-lambda3-iodanyl]phenyl]phenyl]-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate
SMILESO=C(OI(OC(=O)C(F)(F)F)c1ccc(-c2ccc(I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C20H8F12I2O8/c21-17(22,23)13(35)39-33(40-14(36)18(24,25)26)11-5-1-9(2-6-11)10-3-7-12(8-4-10)34(41-15(37)19(27,28)29)42-16(38)20(30,31)32/h1-8H
InChIKeyVGDOWFFQYLTOIN-UHFFFAOYSA-N
MW858.06 g/mol
LogP6.79
Rot. Bonds7

About [[4-[4-[bis[(2,2,2-trifluoroacetyl)oxy]-lambda3-iodanyl]phenyl]phenyl]-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate

[[4-[4-[bis[(2,2,2-trifluoroacetyl)oxy]-lambda3-iodanyl]phenyl]phenyl]-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate (PubChem CID 14977555) has the molecular formula C20H8F12I2O8 and a molecular weight of 858.06 g/mol. Its IUPAC name is [[4-[4-[bis[(2,2,2-trifluoroacetyl)oxy]-lambda3-iodanyl]phenyl]phenyl]-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[4-[4-[bis[(2,2,2-trifluoroacetyl)oxy]-lambda3-iodanyl]phenyl]phenyl]-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate
PubChem CID14977555
Molecular FormulaC20H8F12I2O8
Molecular Weight858.06 g/mol
Exact Mass857.81
IUPAC Name[[4-[4-[bis[(2,2,2-trifluoroacetyl)oxy]-lambda3-iodanyl]phenyl]phenyl]-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate
SMILESO=C(OI(OC(=O)C(F)(F)F)c1ccc(-c2ccc(I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C20H8F12I2O8/c21-17(22,23)13(35)39-33(40-14(36)18(24,25)26)11-5-1-9(2-6-11)10-3-7-12(8-4-10)34(41-15(37)19(27,28)29)42-16(38)20(30,31)32/h1-8H
InChIKeyVGDOWFFQYLTOIN-UHFFFAOYSA-N
XLogP6.79
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.06
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-[bis[(2,2,2-trifluoroacetyl)oxy]-lambda3-iodanyl]phenyl]phenyl]-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [[4-[4-[bis[(2,2,2-trifluoroacetyl)oxy]-lambda3-iodanyl]phenyl]phenyl]-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate (CID 14977555) is [[4-[4-[bis[(2,2,2-trifluoroacetyl)oxy]-lambda3-iodanyl]phenyl]phenyl]-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[4-[4-[bis[(2,2,2-trifluoroacetyl)oxy]-lambda3-iodanyl]phenyl]phenyl]-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [[4-[4-[bis[(2,2,2-trifluoroacetyl)oxy]-lambda3-iodanyl]phenyl]phenyl]-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate is O=C(OI(OC(=O)C(F)(F)F)c1ccc(-c2ccc(I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of [[4-[4-[bis[(2,2,2-trifluoroacetyl)oxy]-lambda3-iodanyl]phenyl]phenyl]-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate?
The InChIKey is VGDOWFFQYLTOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F12I2O8/c21-17(22,23)13(35)39-33(40-14(36)18(24,25)26)11-5-1-9(2-6-11)10-3-7-12(8-4-10)34(41-15(37)19(27,28)29)42-16(38)20(30,31)32/h1-8H.
What are the key properties of [[4-[4-[bis[(2,2,2-trifluoroacetyl)oxy]-lambda3-iodanyl]phenyl]phenyl]-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate?
[[4-[4-[bis[(2,2,2-trifluoroacetyl)oxy]-lambda3-iodanyl]phenyl]phenyl]-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate has a molecular weight of 858.06 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-[bis[(2,2,2-trifluoroacetyl)oxy]-lambda3-iodanyl]phenyl]phenyl]-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 14977555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).