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

C41H32F6O11 — CID 159007903

IUPACtris(2-benzofuran-1,3-dione);1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane
SMILESCC(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/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/h1-4H,5H2;3*1-4H;1-2H3;3H2,1-2H3
InChIKeyJSDMEHJMCKVXOY-UHFFFAOYSA-N
MW814.68 g/mol
LogP9.00
Rot. Bonds

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

tris(2-benzofuran-1,3-dione);1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane (PubChem CID 159007903) has the molecular formula C41H32F6O11 and a molecular weight of 814.68 g/mol. Its IUPAC name is tris(2-benzofuran-1,3-dione);1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane.

Molecular Properties

Compound Nametris(2-benzofuran-1,3-dione);1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane
PubChem CID159007903
Molecular FormulaC41H32F6O11
Molecular Weight814.68 g/mol
Exact Mass814.18
IUPAC Nametris(2-benzofuran-1,3-dione);1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane
SMILESCC(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/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/h1-4H,5H2;3*1-4H;1-2H3;3H2,1-2H3
InChIKeyJSDMEHJMCKVXOY-UHFFFAOYSA-N
XLogP9.00
TPSA164.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.68
LogP ≤ 59.00
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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Related Compounds

5-[2-(1,3-Dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)propan-2-yl]-2-benzofuran-1,3-dione
CID 54220156
2-Phenyl-2-(trifluoromethyl)-7-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone
CID 90222633
5-(1,3-Dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 91345977
5-[1-(1,3-Dioxoinden-5-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione
CID 122647227
benzene;benzylbenzene;2,2-difluoropropane;2,2-dimethylbutane;bis(2,2-dimethylpropane);3,3-diphenyl-2-benzofuran-1-one;1,1-diphenylethylbenzene;9,9-diphenylfluorene;ethane;methane;naphthalene;(1-phenylcyclohexyl)benzene;propane;1,1,3-trimethyl-3-phenyl-2H-indene
CID 157542927
5-[1-(1,3-Dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-benzofuran-1,3-dione;methane;5-(6-methyl-1,3-dioxoinden-5-yl)-6-(trifluoromethyl)-2-benzofuran-1,3-dione
CID 157693464
Tetrakis(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2-methylpropane;pentane-2,4-dione
CID 157741642
5-[4-[2-[4-(1,3-Dioxo-2-benzofuran-5-yl)phenyl]-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione;5-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione
CID 158038917
4,8-Bis[3-methyl-5-(trifluoromethyl)phenyl]furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;4,8-bis(trifluoromethyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-benzofuran-1,3-dione;5-(6-methyl-1,3-dioxoinden-5-yl)-6-(trifluoromethyl)-2-benzofuran-1,3-dione
CID 158793418
5-(1,3-Dioxo-6-phenyl-2-benzofuran-5-yl)-6-phenyl-2-benzofuran-1,3-dione;5-[1,3-dioxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-methyl-2-benzofuran-1,3-dione
CID 158816281
5-[2-(1,3-Dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)ethyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione
CID 158867351
5-[2-(1,3-Dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione
CID 159018545

Frequently Asked Questions

What is the IUPAC name of tris(2-benzofuran-1,3-dione);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);1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane (CID 159007903) is tris(2-benzofuran-1,3-dione);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);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);1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane is 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);1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane?
The InChIKey is JSDMEHJMCKVXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2.3C8H4O3.C5H6F6.C3H8/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/h1-4H,5H2;3*1-4H;1-2H3;3H2,1-2H3.
What are the key properties of tris(2-benzofuran-1,3-dione);1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane?
tris(2-benzofuran-1,3-dione);1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane has a molecular weight of 814.68 g/mol, XLogP of 9.00, 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);1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane is sourced from PubChem (CID 159007903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).