bis([3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate);di(imidazol-1-yl)methanone;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tetrakis(triphenylsulfanium);hydroiodide

C166H185F8IN8O20S4+4 — CID 160953312

IUPACbis([3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate);di(imidazol-1-yl)methanone;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tetrakis(triphenylsulfanium);hydroiodide
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)OCC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)n1ccnc1)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)n1ccnc1)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.I.O=C(n1ccnc1)n1ccnc1.OCC12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H36F2O6.2C18H22F2N2O4.4C18H15S.C14H20F2O3.C11H18O2.C7H6N4O.HI/c1-22(27,28)20(29)32-14-24-6-18-3-19(7-24)11-26(10-18,13-24)34-21(30)33-15-23-4-16-2-17(5-23)9-25(31,8-16)12-23;2*1-16(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;4*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;12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10;12-7(10-3-1-8-5-10)11-4-2-9-6-11;/h16-19,31H,2-15H2,1H3;2*2-3,11-13H,4-10H2,1H3;4*1-15H;9-10,18H,2-8H2,1H3;8-9,12-13H,1-7H2;1-6H;1H/q;;;4*+1;;;;
InChIKeyCJLKECBUSOUFDZ-UHFFFAOYSA-N
MW3019.50 g/mol
LogP35.99
Rot. Bonds30

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

bis([3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate);di(imidazol-1-yl)methanone;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tetrakis(triphenylsulfanium);hydroiodide (PubChem CID 160953312) has the molecular formula C166H185F8IN8O20S4+4 and a molecular weight of 3019.50 g/mol. Its IUPAC name is bis([3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate);di(imidazol-1-yl)methanone;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tetrakis(triphenylsulfanium);hydroiodide.

Molecular Properties

Compound Namebis([3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate);di(imidazol-1-yl)methanone;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tetrakis(triphenylsulfanium);hydroiodide
PubChem CID160953312
Molecular FormulaC166H185F8IN8O20S4+4
Molecular Weight3019.50 g/mol
Exact Mass3017.15
IUPAC Namebis([3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate);di(imidazol-1-yl)methanone;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tetrakis(triphenylsulfanium);hydroiodide
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)OCC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)n1ccnc1)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)n1ccnc1)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.I.O=C(n1ccnc1)n1ccnc1.OCC12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H36F2O6.2C18H22F2N2O4.4C18H15S.C14H20F2O3.C11H18O2.C7H6N4O.HI/c1-22(27,28)20(29)32-14-24-6-18-3-19(7-24)11-26(10-18,13-24)34-21(30)33-15-23-4-16-2-17(5-23)9-25(31,8-16)12-23;2*1-16(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;4*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;12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10;12-7(10-3-1-8-5-10)11-4-2-9-6-11;/h16-19,31H,2-15H2,1H3;2*2-3,11-13H,4-10H2,1H3;4*1-15H;9-10,18H,2-8H2,1H3;8-9,12-13H,1-7H2;1-6H;1H/q;;;4*+1;;;;
InChIKeyCJLKECBUSOUFDZ-UHFFFAOYSA-N
XLogP35.99
TPSA362.60 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003019.50
LogP ≤ 535.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

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'}

Analyze bis([3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate);di(imidazol-1-yl)methanone;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tetrakis(triphenylsulfanium);hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate);di(imidazol-1-yl)methanone;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tetrakis(triphenylsulfanium);hydroiodide?
The IUPAC name of bis([3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate);di(imidazol-1-yl)methanone;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tetrakis(triphenylsulfanium);hydroiodide (CID 160953312) is bis([3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate);di(imidazol-1-yl)methanone;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tetrakis(triphenylsulfanium);hydroiodide.
What is the SMILES notation for bis([3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate);di(imidazol-1-yl)methanone;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tetrakis(triphenylsulfanium);hydroiodide?
The canonical SMILES for bis([3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate);di(imidazol-1-yl)methanone;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tetrakis(triphenylsulfanium);hydroiodide is CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)OCC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)n1ccnc1)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)n1ccnc1)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.I.O=C(n1ccnc1)n1ccnc1.OCC12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis([3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate);di(imidazol-1-yl)methanone;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tetrakis(triphenylsulfanium);hydroiodide?
The InChIKey is CJLKECBUSOUFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2O6.2C18H22F2N2O4.4C18H15S.C14H20F2O3.C11H18O2.C7H6N4O.HI/c1-22(27,28)20(29)32-14-24-6-18-3-19(7-24)11-26(10-18,13-24)34-21(30)33-15-23-4-16-2-17(5-23)9-25(31,8-16)12-23;2*1-16(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;4*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;12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10;12-7(10-3-1-8-5-10)11-4-2-9-6-11;/h16-19,31H,2-15H2,1H3;2*2-3,11-13H,4-10H2,1H3;4*1-15H;9-10,18H,2-8H2,1H3;8-9,12-13H,1-7H2;1-6H;1H/q;;;4*+1;;;;.
What are the key properties of bis([3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate);di(imidazol-1-yl)methanone;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tetrakis(triphenylsulfanium);hydroiodide?
bis([3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate);di(imidazol-1-yl)methanone;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tetrakis(triphenylsulfanium);hydroiodide has a molecular weight of 3019.50 g/mol, XLogP of 35.99, 30 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis([3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate);di(imidazol-1-yl)methanone;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tetrakis(triphenylsulfanium);hydroiodide is sourced from PubChem (CID 160953312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).