bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);tris(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;tetrakis((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);diphenyliodanium;tetrabutylazanium;tetrakis(triphenylsulfanium)

C343H384F18INO34S8 — CID 158175631

IUPACbis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);tris(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;tetrakis((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);diphenyliodanium;tetrabutylazanium;tetrakis(triphenylsulfanium)
SMILESCC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C22H23S.3C20H22F2O4.4C18H15S.2C17H24F2O4.C16H36N.2C13H18F2O3.2C12H16F2O3.C12H10I.C11H14O2/c4*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;3*21-20(22,17(23)24)16(15-4-2-1-3-5-15)26-18(25)19-9-12-6-13(10-19)8-14(7-12)11-19;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*14-13(15,11(17)18)10(16)12-4-7-1-8(5-12)3-9(2-7)6-12;2*13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4*4-17H,1-3H3;3*1-5,12-14,16H,6-11H2,(H,23,24);4*1-15H;2*9-13H,3-8H2,1-2H3,(H,20,21);5-16H2,1-4H3;2*7-10,16H,1-6H2,(H,17,18);2*6-9,17H,1-5H2,(H,15,16);1-10H;4-7H,1-3H3,(H,12,13)/q4*+1;;;;4*+1;;;+1;;;;;+1;/p-10
InChIKeyFXYSYCKZTZOYFE-UHFFFAOYSA-D
MW5790.22 g/mol
LogP65.56
Rot. Bonds74

About bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);tris(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;tetrakis((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);diphenyliodanium;tetrabutylazanium;tetrakis(triphenylsulfanium)

bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);tris(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;tetrakis((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);diphenyliodanium;tetrabutylazanium;tetrakis(triphenylsulfanium) (PubChem CID 158175631) has the molecular formula C343H384F18INO34S8 and a molecular weight of 5790.22 g/mol. Its IUPAC name is bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);tris(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;tetrakis((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);diphenyliodanium;tetrabutylazanium;tetrakis(triphenylsulfanium).

Molecular Properties

Compound Namebis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);tris(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;tetrakis((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);diphenyliodanium;tetrabutylazanium;tetrakis(triphenylsulfanium)
PubChem CID158175631
Molecular FormulaC343H384F18INO34S8
Molecular Weight5790.22 g/mol
Exact Mass5785.49
IUPAC Namebis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);tris(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;tetrakis((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);diphenyliodanium;tetrabutylazanium;tetrakis(triphenylsulfanium)
SMILESCC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C22H23S.3C20H22F2O4.4C18H15S.2C17H24F2O4.C16H36N.2C13H18F2O3.2C12H16F2O3.C12H10I.C11H14O2/c4*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;3*21-20(22,17(23)24)16(15-4-2-1-3-5-15)26-18(25)19-9-12-6-13(10-19)8-14(7-12)11-19;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*14-13(15,11(17)18)10(16)12-4-7-1-8(5-12)3-9(2-7)6-12;2*13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4*4-17H,1-3H3;3*1-5,12-14,16H,6-11H2,(H,23,24);4*1-15H;2*9-13H,3-8H2,1-2H3,(H,20,21);5-16H2,1-4H3;2*7-10,16H,1-6H2,(H,17,18);2*6-9,17H,1-5H2,(H,15,16);1-10H;4-7H,1-3H3,(H,12,13)/q4*+1;;;;4*+1;;;+1;;;;;+1;/p-10
InChIKeyFXYSYCKZTZOYFE-UHFFFAOYSA-D
XLogP65.56
TPSA613.72 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds74
Heavy Atoms405
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005790.22
LogP ≤ 565.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Analyze bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);tris(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;tetrakis((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);diphenyliodanium;tetrabutylazanium;tetrakis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);tris(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;tetrakis((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);diphenyliodanium;tetrabutylazanium;tetrakis(triphenylsulfanium)?
The IUPAC name of bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);tris(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;tetrakis((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);diphenyliodanium;tetrabutylazanium;tetrakis(triphenylsulfanium) (CID 158175631) is bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);tris(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;tetrakis((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);diphenyliodanium;tetrabutylazanium;tetrakis(triphenylsulfanium).
What is the SMILES notation for bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);tris(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;tetrakis((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);diphenyliodanium;tetrabutylazanium;tetrakis(triphenylsulfanium)?
The canonical SMILES for bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);tris(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;tetrakis((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);diphenyliodanium;tetrabutylazanium;tetrakis(triphenylsulfanium) is CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.c1ccc([I+]c2ccccc2)cc1.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-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);tris(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;tetrakis((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);diphenyliodanium;tetrabutylazanium;tetrakis(triphenylsulfanium)?
The InChIKey is FXYSYCKZTZOYFE-UHFFFAOYSA-D. The full InChI is InChI=1S/4C22H23S.3C20H22F2O4.4C18H15S.2C17H24F2O4.C16H36N.2C13H18F2O3.2C12H16F2O3.C12H10I.C11H14O2/c4*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;3*21-20(22,17(23)24)16(15-4-2-1-3-5-15)26-18(25)19-9-12-6-13(10-19)8-14(7-12)11-19;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*14-13(15,11(17)18)10(16)12-4-7-1-8(5-12)3-9(2-7)6-12;2*13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4*4-17H,1-3H3;3*1-5,12-14,16H,6-11H2,(H,23,24);4*1-15H;2*9-13H,3-8H2,1-2H3,(H,20,21);5-16H2,1-4H3;2*7-10,16H,1-6H2,(H,17,18);2*6-9,17H,1-5H2,(H,15,16);1-10H;4-7H,1-3H3,(H,12,13)/q4*+1;;;;4*+1;;;+1;;;;;+1;/p-10.
What are the key properties of bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);tris(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;tetrakis((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);diphenyliodanium;tetrabutylazanium;tetrakis(triphenylsulfanium)?
bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);tris(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;tetrakis((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);diphenyliodanium;tetrabutylazanium;tetrakis(triphenylsulfanium) has a molecular weight of 5790.22 g/mol, XLogP of 65.56, 74 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);tris(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;tetrakis((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);diphenyliodanium;tetrabutylazanium;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 158175631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).