2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;tetrakis(10-phenylphenoxathiin-10-ium)

C210H234F8O33S8+4 — CID 159577582

IUPAC2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;tetrakis(10-phenylphenoxathiin-10-ium)
SMILESCC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)CO1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)CO1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(SCC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)S1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(SCC(COC(=O)C45CC6CC(CC(C6)C4)C5)S1)C(C3)C2.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C41H56F2O10.C41H52F2O10.C28H36F2O5S2.C28H38F2O4S2.4C18H13OS/c1-34(42,43)19-49-31(44)36-6-24-4-29(15-36)41(30(5-24)16-36)52-22-35(23-53-41,20-50-32(45)37-7-25-2-26(8-37)12-39(47,11-25)17-37)21-51-33(46)38-9-27-3-28(10-38)14-40(48,13-27)18-38;1-36(42,43)17-49-35(48)40-10-24-6-29(15-40)41(30(7-24)16-40)52-20-37(21-53-41,18-50-33(46)38-8-22-2-25(11-38)31(44)26(3-22)12-38)19-51-34(47)39-9-23-4-27(13-39)32(45)28(5-23)14-39;1-25(29,30)14-35-24(33)27-7-16-4-19(10-27)28(20(5-16)11-27)36-13-21(37-28)12-34-23(32)26-6-15-2-17(8-26)22(31)18(3-15)9-26;1-25(29,30)15-34-24(32)27-10-19-5-20(11-27)28(21(6-19)12-27)35-14-22(36-28)13-33-23(31)26-7-16-2-17(8-26)4-18(3-16)9-26;4*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h24-30,47-48H,2-23H2,1H3;22-30H,2-21H2,1H3;15-21H,2-14H2,1H3;16-22H,2-15H2,1H3;4*1-13H/q;;;;4*+1
InChIKeyMIPGIGOPUMOCCU-UHFFFAOYSA-N
MW3694.67 g/mol
LogP42.47
Rot. Bonds34

About 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;tetrakis(10-phenylphenoxathiin-10-ium)

2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;tetrakis(10-phenylphenoxathiin-10-ium) (PubChem CID 159577582) has the molecular formula C210H234F8O33S8+4 and a molecular weight of 3694.67 g/mol. Its IUPAC name is 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;tetrakis(10-phenylphenoxathiin-10-ium).

Molecular Properties

Compound Name2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;tetrakis(10-phenylphenoxathiin-10-ium)
PubChem CID159577582
Molecular FormulaC210H234F8O33S8+4
Molecular Weight3694.67 g/mol
Exact Mass3691.42
IUPAC Name2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;tetrakis(10-phenylphenoxathiin-10-ium)
SMILESCC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)CO1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)CO1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(SCC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)S1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(SCC(COC(=O)C45CC6CC(CC(C6)C4)C5)S1)C(C3)C2.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C41H56F2O10.C41H52F2O10.C28H36F2O5S2.C28H38F2O4S2.4C18H13OS/c1-34(42,43)19-49-31(44)36-6-24-4-29(15-36)41(30(5-24)16-36)52-22-35(23-53-41,20-50-32(45)37-7-25-2-26(8-37)12-39(47,11-25)17-37)21-51-33(46)38-9-27-3-28(10-38)14-40(48,13-27)18-38;1-36(42,43)17-49-35(48)40-10-24-6-29(15-40)41(30(7-24)16-40)52-20-37(21-53-41,18-50-33(46)38-8-22-2-25(11-38)31(44)26(3-22)12-38)19-51-34(47)39-9-23-4-27(13-39)32(45)28(5-23)14-39;1-25(29,30)14-35-24(33)27-7-16-4-19(10-27)28(20(5-16)11-27)36-13-21(37-28)12-34-23(32)26-6-15-2-17(8-26)22(31)18(3-15)9-26;1-25(29,30)15-34-24(32)27-10-19-5-20(11-27)28(21(6-19)12-27)35-14-22(36-28)13-33-23(31)26-7-16-2-17(8-26)4-18(3-16)9-26;4*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h24-30,47-48H,2-23H2,1H3;22-30H,2-21H2,1H3;15-21H,2-14H2,1H3;16-22H,2-15H2,1H3;4*1-13H/q;;;;4*+1
InChIKeyMIPGIGOPUMOCCU-UHFFFAOYSA-N
XLogP42.47
TPSA428.51 Ų
H-Bond Donors2
H-Bond Acceptors37
Rotatable Bonds34
Heavy Atoms259
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003694.67
LogP ≤ 542.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1037

Analyze 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;tetrakis(10-phenylphenoxathiin-10-ium) with MolForge

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Related Compounds

[3-(2,2-Difluoropropanoyloxy)-2-hydroxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(2,2-difluoropropanoyloxy)-2-hydroxypropyl] 4-oxoadamantane-1-carboxylate;[2-hydroxy-3-(3-hydroxyadamantane-1-carbonyl)oxypropyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium)
CID 157916322
Bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium
CID 157917100
2,2-Difluoropropyl 5,5-bis(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;tetrakis(10-phenylphenoxathiin-10-ium)
CID 158335642
2-(2,2-Difluoropropanoyloxy)ethyl adamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl 3-hydroxyadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(4-[4-(2-ethoxyethoxy)phenyl]-1,4-oxathian-4-ium);bis(4-(4-methoxyphenyl)-1,4-oxathian-4-ium)
CID 158464313
1-Adamantylmethyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium
CID 159126346
2,2-Difluoropropyl 3-[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-[2-(2,2-difluoropropanoyloxy)acetyl]oxyadamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-[2-(2,2-difluoropropanoyloxy)acetyl]oxyadamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)
CID 159327930
4-(4-Tert-butylphenyl)-1,4-oxathian-4-ium;2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;tris(2-(2,2-difluoropropanoyloxy)ethyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(4-[4-(2-ethoxyethoxy)phenyl]-1,4-oxathian-4-ium);4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium
CID 159643098
Bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium
CID 159755037
2,2-Difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;tetrakis(10-phenylphenoxathiin-10-ium)
CID 159845306
1-Adamantylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium
CID 159850267
1-Adamantylmethyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium
CID 159963420
1-Adamantylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium
CID 160660622

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;tetrakis(10-phenylphenoxathiin-10-ium)?
The IUPAC name of 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;tetrakis(10-phenylphenoxathiin-10-ium) (CID 159577582) is 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;tetrakis(10-phenylphenoxathiin-10-ium).
What is the SMILES notation for 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;tetrakis(10-phenylphenoxathiin-10-ium)?
The canonical SMILES for 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;tetrakis(10-phenylphenoxathiin-10-ium) is CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)CO1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)CO1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(SCC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)S1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(SCC(COC(=O)C45CC6CC(CC(C6)C4)C5)S1)C(C3)C2.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;tetrakis(10-phenylphenoxathiin-10-ium)?
The InChIKey is MIPGIGOPUMOCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56F2O10.C41H52F2O10.C28H36F2O5S2.C28H38F2O4S2.4C18H13OS/c1-34(42,43)19-49-31(44)36-6-24-4-29(15-36)41(30(5-24)16-36)52-22-35(23-53-41,20-50-32(45)37-7-25-2-26(8-37)12-39(47,11-25)17-37)21-51-33(46)38-9-27-3-28(10-38)14-40(48,13-27)18-38;1-36(42,43)17-49-35(48)40-10-24-6-29(15-40)41(30(7-24)16-40)52-20-37(21-53-41,18-50-33(46)38-8-22-2-25(11-38)31(44)26(3-22)12-38)19-51-34(47)39-9-23-4-27(13-39)32(45)28(5-23)14-39;1-25(29,30)14-35-24(33)27-7-16-4-19(10-27)28(20(5-16)11-27)36-13-21(37-28)12-34-23(32)26-6-15-2-17(8-26)22(31)18(3-15)9-26;1-25(29,30)15-34-24(32)27-10-19-5-20(11-27)28(21(6-19)12-27)35-14-22(36-28)13-33-23(31)26-7-16-2-17(8-26)4-18(3-16)9-26;4*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h24-30,47-48H,2-23H2,1H3;22-30H,2-21H2,1H3;15-21H,2-14H2,1H3;16-22H,2-15H2,1H3;4*1-13H/q;;;;4*+1.
What are the key properties of 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;tetrakis(10-phenylphenoxathiin-10-ium)?
2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;tetrakis(10-phenylphenoxathiin-10-ium) has a molecular weight of 3694.67 g/mol, XLogP of 42.47, 34 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;tetrakis(10-phenylphenoxathiin-10-ium) is sourced from PubChem (CID 159577582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).