2,2-difluoro-1-imidazol-1-ylpropan-1-one;[2-(2,2-difluoropropanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;bis(triphenylsulfanium);iodide

C69H60F26IN2O8S2+ — CID 159589040

IUPAC2,2-difluoro-1-imidazol-1-ylpropan-1-one;[2-(2,2-difluoropropanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;bis(triphenylsulfanium);iodide
SMILESC=C(C)C(=O)OCC(CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OC(=O)C(C)(F)F.C=C(C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.CC(F)(F)C(=O)n1ccnc1.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C15H13F13O4.C12H11F11O3.C6H6F2N2O.HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(2)8(29)31-5-7(32-9(30)10(3,16)17)4-11(18,19)13(21,22)12(20,14(23,24)25)15(26,27)28;1-5(2)7(25)26-4-6(24)3-8(13,14)10(16,17)9(15,11(18,19)20)12(21,22)23;1-6(7,8)5(11)10-3-2-9-4-10;/h2*1-15H;7H,1,4-5H2,2-3H3;6,24H,1,3-4H2,2H3;2-4H,1H3;1H/q2*+1;;;;/p-1
InChIKeyKDUTYZRGBINPTD-UHFFFAOYSA-M
MW1730.23 g/mol
LogP16.87
Rot. Bonds23

About 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[2-(2,2-difluoropropanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;bis(triphenylsulfanium);iodide

2,2-difluoro-1-imidazol-1-ylpropan-1-one;[2-(2,2-difluoropropanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;bis(triphenylsulfanium);iodide (PubChem CID 159589040) has the molecular formula C69H60F26IN2O8S2+ and a molecular weight of 1730.23 g/mol. Its IUPAC name is 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[2-(2,2-difluoropropanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;bis(triphenylsulfanium);iodide.

Molecular Properties

Compound Name2,2-difluoro-1-imidazol-1-ylpropan-1-one;[2-(2,2-difluoropropanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;bis(triphenylsulfanium);iodide
PubChem CID159589040
Molecular FormulaC69H60F26IN2O8S2+
Molecular Weight1730.23 g/mol
Exact Mass1729.24
IUPAC Name2,2-difluoro-1-imidazol-1-ylpropan-1-one;[2-(2,2-difluoropropanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;bis(triphenylsulfanium);iodide
SMILESC=C(C)C(=O)OCC(CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OC(=O)C(C)(F)F.C=C(C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.CC(F)(F)C(=O)n1ccnc1.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C15H13F13O4.C12H11F11O3.C6H6F2N2O.HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(2)8(29)31-5-7(32-9(30)10(3,16)17)4-11(18,19)13(21,22)12(20,14(23,24)25)15(26,27)28;1-5(2)7(25)26-4-6(24)3-8(13,14)10(16,17)9(15,11(18,19)20)12(21,22)23;1-6(7,8)5(11)10-3-2-9-4-10;/h2*1-15H;7H,1,4-5H2,2-3H3;6,24H,1,3-4H2,2H3;2-4H,1H3;1H/q2*+1;;;;/p-1
InChIKeyKDUTYZRGBINPTD-UHFFFAOYSA-M
XLogP16.87
TPSA134.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001730.23
LogP ≤ 516.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[2-(2,2-difluoropropanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;bis(triphenylsulfanium);iodide with MolForge

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Related Compounds

Dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide
CID 157183268
Bis(4-tert-butylphenyl)iodanium;2,2-difluoropropanoic acid;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium
CID 158018362
CID 158031626
CID 158031626
Bis(4-fluorophenyl)methanol;bis(4-fluorophenyl)methyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane;bis(tris(4-fluorophenyl)sulfanium)
CID 158134505
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[4-(ethenoxymethyl)cyclohexyl]methanol;[4-(ethenoxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate;tris(triphenylsulfanium);iodide
CID 158176841
2-[(3-Hydroxy-1-adamantyl)methoxycarbonyloxy]ethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;molecular iodine;bis(triphenylsulfanium)
CID 158645910
4-Cyclohexylcyclohexan-1-ol;(4-cyclohexylcyclohexyl) 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide
CID 159072382
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;[4-(2,2-difluoropropanoyloxy)-2,2,3,3-tetrafluorobutyl] 4-oxoadamantane-1-carboxylate;(2,2,3,3-tetrafluoro-4-hydroxybutyl) 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium);iodide
CID 159351849
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,3-dihydroxypropyl 2,2-difluoropropanoate;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;bis(triphenylsulfanium)
CID 160024272
Bis[[[[[[[[[[[[[[[[[[[(diiodo-lambda3-iodanyl)-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodane;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;oxiran-2-ylmethanol;[3-[2-(oxiran-2-ylmethoxy)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium)
CID 161866849
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,3-dihydroxypropyl 2,2-difluoropropanoate;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;methane;bis(triphenylsulfanium)
CID 162024478
4-(4-Butylcyclohexyl)cyclohexan-1-ol;[4-(4-butylcyclohexyl)cyclohexyl] 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane;bis(triphenylsulfanium)
CID 162129425

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[2-(2,2-difluoropropanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;bis(triphenylsulfanium);iodide?
The IUPAC name of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[2-(2,2-difluoropropanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;bis(triphenylsulfanium);iodide (CID 159589040) is 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[2-(2,2-difluoropropanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;bis(triphenylsulfanium);iodide.
What is the SMILES notation for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[2-(2,2-difluoropropanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;bis(triphenylsulfanium);iodide?
The canonical SMILES for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[2-(2,2-difluoropropanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;bis(triphenylsulfanium);iodide is C=C(C)C(=O)OCC(CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OC(=O)C(C)(F)F.C=C(C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.CC(F)(F)C(=O)n1ccnc1.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[2-(2,2-difluoropropanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;bis(triphenylsulfanium);iodide?
The InChIKey is KDUTYZRGBINPTD-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H15S.C15H13F13O4.C12H11F11O3.C6H6F2N2O.HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(2)8(29)31-5-7(32-9(30)10(3,16)17)4-11(18,19)13(21,22)12(20,14(23,24)25)15(26,27)28;1-5(2)7(25)26-4-6(24)3-8(13,14)10(16,17)9(15,11(18,19)20)12(21,22)23;1-6(7,8)5(11)10-3-2-9-4-10;/h2*1-15H;7H,1,4-5H2,2-3H3;6,24H,1,3-4H2,2H3;2-4H,1H3;1H/q2*+1;;;;/p-1.
What are the key properties of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[2-(2,2-difluoropropanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;bis(triphenylsulfanium);iodide?
2,2-difluoro-1-imidazol-1-ylpropan-1-one;[2-(2,2-difluoropropanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;bis(triphenylsulfanium);iodide has a molecular weight of 1730.23 g/mol, XLogP of 16.87, 23 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[2-(2,2-difluoropropanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;bis(triphenylsulfanium);iodide is sourced from PubChem (CID 159589040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).