[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;di(imidazol-1-yl)methanone;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis(triphenylsulfanium)

C75H78F4N6O8S2+2 — CID 159126939

IUPAC[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;di(imidazol-1-yl)methanone;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)n1ccnc1)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.O=C(n1ccnc1)n1ccnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H22F2N2O4.2C18H15S.C14H20F2O3.C7H6N4O/c1-16(19,20)14(23)25-10-17-5-12-4-13(6-17)8-18(7-12,9-17)26-15(24)22-3-2-21-11-22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h2-3,11-13H,4-10H2,1H3;2*1-15H;9-10,18H,2-8H2,1H3;1-6H/q;2*+1;;
InChIKeyKGJZYSICDBQORZ-UHFFFAOYSA-N
MW1331.61 g/mol
LogP16.08
Rot. Bonds13

About [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;di(imidazol-1-yl)methanone;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis(triphenylsulfanium)

[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;di(imidazol-1-yl)methanone;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis(triphenylsulfanium) (PubChem CID 159126939) has the molecular formula C75H78F4N6O8S2+2 and a molecular weight of 1331.61 g/mol. Its IUPAC name is [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;di(imidazol-1-yl)methanone;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis(triphenylsulfanium).

Molecular Properties

Compound Name[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;di(imidazol-1-yl)methanone;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis(triphenylsulfanium)
PubChem CID159126939
Molecular FormulaC75H78F4N6O8S2+2
Molecular Weight1331.61 g/mol
Exact Mass1330.52
IUPAC Name[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;di(imidazol-1-yl)methanone;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)n1ccnc1)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.O=C(n1ccnc1)n1ccnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H22F2N2O4.2C18H15S.C14H20F2O3.C7H6N4O/c1-16(19,20)14(23)25-10-17-5-12-4-13(6-17)8-18(7-12,9-17)26-15(24)22-3-2-21-11-22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h2-3,11-13H,4-10H2,1H3;2*1-15H;9-10,18H,2-8H2,1H3;1-6H/q;2*+1;;
InChIKeyKGJZYSICDBQORZ-UHFFFAOYSA-N
XLogP16.08
TPSA169.66 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.61
LogP ≤ 516.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo(iodoiodanuidyl)-lambda3-iodane;5-(1-ethoxyethoxymethyl)adamantan-2-ol;[5-(1-ethoxyethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)
CID 157165803
Dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide
CID 157183268
Bis[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)butanedioate;bis[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-hydroxybutanedioate;2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanol;tris(triphenylsulfanium);iodide
CID 157537527
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;naphthalen-1-ylmethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;naphthalen-1-ylmethyl 3-hydroxyadamantane-1-carboxylate;tris(triphenylsulfanium);hydroiodide
CID 157821869
Disodium;2,2-difluoroethanol;bis(2,2-difluoropropan-1-ol);2,2-difluoropropyl (3-hydroxy-1-adamantyl)methyl carbonate;ethyl 2,2-difluoroacetate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;bis(sulfur trioxide);tetrakis(triphenylsulfanium);triiodide;hydrochloride
CID 157878909
4-(4-Butylcyclohexyl)cyclohexan-1-ol;[4-(4-butylcyclohexyl)cyclohexyl] 2,2-difluoropropyl carbonate;2,2-difluoropropan-1-ol;di(imidazol-1-yl)methanone;methane;bis(triphenylsulfanium)
CID 157971519
Bis(4-tert-butylphenyl)iodanium;2,2-difluoropropanoic acid;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium
CID 158018362
2-(2,2-Difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;tris(triphenylsulfanium);tris(4-methylphenyl)sulfanium
CID 158032436
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-(2,2-Difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;tris(triphenylsulfanium);tris(4-methylphenyl)sulfanium
CID 158214931
[3-(2,2-Difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium
CID 158268852

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;di(imidazol-1-yl)methanone;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis(triphenylsulfanium)?
The IUPAC name of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;di(imidazol-1-yl)methanone;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis(triphenylsulfanium) (CID 159126939) is [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;di(imidazol-1-yl)methanone;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis(triphenylsulfanium).
What is the SMILES notation for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;di(imidazol-1-yl)methanone;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis(triphenylsulfanium)?
The canonical SMILES for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;di(imidazol-1-yl)methanone;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis(triphenylsulfanium) is CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)n1ccnc1)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.O=C(n1ccnc1)n1ccnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;di(imidazol-1-yl)methanone;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis(triphenylsulfanium)?
The InChIKey is KGJZYSICDBQORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O4.2C18H15S.C14H20F2O3.C7H6N4O/c1-16(19,20)14(23)25-10-17-5-12-4-13(6-17)8-18(7-12,9-17)26-15(24)22-3-2-21-11-22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h2-3,11-13H,4-10H2,1H3;2*1-15H;9-10,18H,2-8H2,1H3;1-6H/q;2*+1;;.
What are the key properties of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;di(imidazol-1-yl)methanone;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis(triphenylsulfanium)?
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;di(imidazol-1-yl)methanone;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis(triphenylsulfanium) has a molecular weight of 1331.61 g/mol, XLogP of 16.08, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;di(imidazol-1-yl)methanone;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis(triphenylsulfanium) is sourced from PubChem (CID 159126939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).