tris(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane

C49H56F6O11 — CID 162211162

IUPACtris(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane
SMILESCC.CC.CC.CC.CC(C)(C(F)(F)F)C(F)(F)F.CCC.O=C1CC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C9H6O2.3C8H4O3.C5H6F6.C3H8.4C2H6/c10-8-5-9(11)7-4-2-1-3-6(7)8;3*9-7-5-3-1-2-4-6(5)8(10)11-7;1-3(2,4(6,7)8)5(9,10)11;1-3-2;4*1-2/h1-4H,5H2;3*1-4H;1-2H3;3H2,1-2H3;4*1-2H3
InChIKeyZSWAPHBGXMFVRA-UHFFFAOYSA-N
MW934.96 g/mol
LogP13.11
Rot. Bonds

About tris(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane

tris(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane (PubChem CID 162211162) has the molecular formula C49H56F6O11 and a molecular weight of 934.96 g/mol. Its IUPAC name is tris(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane.

Molecular Properties

Compound Nametris(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane
PubChem CID162211162
Molecular FormulaC49H56F6O11
Molecular Weight934.96 g/mol
Exact Mass934.37
IUPAC Nametris(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane
SMILESCC.CC.CC.CC.CC(C)(C(F)(F)F)C(F)(F)F.CCC.O=C1CC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C9H6O2.3C8H4O3.C5H6F6.C3H8.4C2H6/c10-8-5-9(11)7-4-2-1-3-6(7)8;3*9-7-5-3-1-2-4-6(5)8(10)11-7;1-3(2,4(6,7)8)5(9,10)11;1-3-2;4*1-2/h1-4H,5H2;3*1-4H;1-2H3;3H2,1-2H3;4*1-2H3
InChIKeyZSWAPHBGXMFVRA-UHFFFAOYSA-N
XLogP13.11
TPSA164.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.96
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane?
The IUPAC name of tris(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane (CID 162211162) is tris(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane.
What is the SMILES notation for tris(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane?
The canonical SMILES for tris(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane is CC.CC.CC.CC.CC(C)(C(F)(F)F)C(F)(F)F.CCC.O=C1CC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21.
What is the InChIKey of tris(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane?
The InChIKey is ZSWAPHBGXMFVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2.3C8H4O3.C5H6F6.C3H8.4C2H6/c10-8-5-9(11)7-4-2-1-3-6(7)8;3*9-7-5-3-1-2-4-6(5)8(10)11-7;1-3(2,4(6,7)8)5(9,10)11;1-3-2;4*1-2/h1-4H,5H2;3*1-4H;1-2H3;3H2,1-2H3;4*1-2H3.
What are the key properties of tris(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane?
tris(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane has a molecular weight of 934.96 g/mol, XLogP of 13.11, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane is sourced from PubChem (CID 162211162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).