5-(trichloromethyl)-3-[12-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole

C18H24Cl6N4O2 — CID 71378289

IUPAC5-(trichloromethyl)-3-[12-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole
SMILESClC(Cl)(Cl)c1nc(CCCCCCCCCCCCc2noc(C(Cl)(Cl)Cl)n2)no1
InChIInChI=1S/C18H24Cl6N4O2/c19-17(20,21)15-25-13(27-29-15)11-9-7-5-3-1-2-4-6-8-10-12-14-26-16(30-28-14)18(22,23)24/h1-12H2
InChIKeySGTHHZUCJSYEGE-UHFFFAOYSA-N
MW541.13 g/mol
LogP7.79
Rot. Bonds13

About 5-(trichloromethyl)-3-[12-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole

5-(trichloromethyl)-3-[12-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole (PubChem CID 71378289) has the molecular formula C18H24Cl6N4O2 and a molecular weight of 541.13 g/mol. Its IUPAC name is 5-(trichloromethyl)-3-[12-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(trichloromethyl)-3-[12-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole
PubChem CID71378289
Molecular FormulaC18H24Cl6N4O2
Molecular Weight541.13 g/mol
Exact Mass538.00
IUPAC Name5-(trichloromethyl)-3-[12-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole
SMILESClC(Cl)(Cl)c1nc(CCCCCCCCCCCCc2noc(C(Cl)(Cl)Cl)n2)no1
InChIInChI=1S/C18H24Cl6N4O2/c19-17(20,21)15-25-13(27-29-15)11-9-7-5-3-1-2-4-6-8-10-12-14-26-16(30-28-14)18(22,23)24/h1-12H2
InChIKeySGTHHZUCJSYEGE-UHFFFAOYSA-N
XLogP7.79
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.13
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(trichloromethyl)-3-[12-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(trichloromethyl)-3-[12-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole (CID 71378289) is 5-(trichloromethyl)-3-[12-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(trichloromethyl)-3-[12-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(trichloromethyl)-3-[12-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole is ClC(Cl)(Cl)c1nc(CCCCCCCCCCCCc2noc(C(Cl)(Cl)Cl)n2)no1.
What is the InChIKey of 5-(trichloromethyl)-3-[12-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole?
The InChIKey is SGTHHZUCJSYEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl6N4O2/c19-17(20,21)15-25-13(27-29-15)11-9-7-5-3-1-2-4-6-8-10-12-14-26-16(30-28-14)18(22,23)24/h1-12H2.
What are the key properties of 5-(trichloromethyl)-3-[12-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole?
5-(trichloromethyl)-3-[12-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole has a molecular weight of 541.13 g/mol, XLogP of 7.79, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trichloromethyl)-3-[12-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole is sourced from PubChem (CID 71378289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).