lithium;adamantane-1,3-diol;azanide;2-ethyladamantan-2-ol;bis((2-ethyl-2-adamantyl) 2-chloroacetate);bis((2-ethyl-2-adamantyl) 2-[(3-hydroxy-1-adamantyl)oxy]acetate);[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);hydroiodide

C165H227Cl2F4ILiNO22S2+2 — CID 160828946

IUPAClithium;adamantane-1,3-diol;azanide;2-ethyladamantan-2-ol;bis((2-ethyl-2-adamantyl) 2-chloroacetate);bis((2-ethyl-2-adamantyl) 2-[(3-hydroxy-1-adamantyl)oxy]acetate);[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);hydroiodide
SMILESCCC1(O)C2CC3CC(C2)CC1C3.CCC1(OC(=O)CCl)C2CC3CC(C2)CC1C3.CCC1(OC(=O)CCl)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC23CC4CC(C2)CC(OC(=O)C(C)(F)F)(C4)C3)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC23CC4CC(CC(O)(C4)C2)C3)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC23CC4CC(CC(O)(C4)C2)C3)C2CC3CC(C2)CC1C3.COC(=O)C(C)(F)F.I.OC12CC3CC(C1)CC(O)(C3)C2.[Li+].[NH2-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H38F2O5.2C24H36O4.2C18H15S.2C14H21ClO2.C12H20O.C10H16O2.C4H6F2O2.HI.Li.H2N/c1-3-27(20-6-16-4-17(8-20)9-21(27)7-16)33-22(30)14-32-25-10-18-5-19(11-25)13-26(12-18,15-25)34-23(31)24(2,28)29;2*1-2-24(19-5-15-3-16(7-19)8-20(24)6-15)28-21(25)13-27-23-11-17-4-18(12-23)10-22(26,9-17)14-23;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2-14(17-13(16)8-15)11-4-9-3-10(6-11)7-12(14)5-9;1-2-12(13)10-4-8-3-9(6-10)7-11(12)5-8;11-9-2-7-1-8(4-9)5-10(12,3-7)6-9;1-4(5,6)3(7)8-2;;;/h16-21H,3-15H2,1-2H3;2*15-20,26H,2-14H2,1H3;2*1-15H;2*9-12H,2-8H2,1H3;8-11,13H,2-7H2,1H3;7-8,11-12H,1-6H2;1-2H3;1H;;1H2/q;;;2*+1;;;;;;;+1;-1
InChIKeyQFXQKJNDFHPTGO-UHFFFAOYSA-N
MW2921.49 g/mol
LogP33.02
Rot. Bonds31

About lithium;adamantane-1,3-diol;azanide;2-ethyladamantan-2-ol;bis((2-ethyl-2-adamantyl) 2-chloroacetate);bis((2-ethyl-2-adamantyl) 2-[(3-hydroxy-1-adamantyl)oxy]acetate);[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);hydroiodide

lithium;adamantane-1,3-diol;azanide;2-ethyladamantan-2-ol;bis((2-ethyl-2-adamantyl) 2-chloroacetate);bis((2-ethyl-2-adamantyl) 2-[(3-hydroxy-1-adamantyl)oxy]acetate);[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);hydroiodide (PubChem CID 160828946) has the molecular formula C165H227Cl2F4ILiNO22S2+2 and a molecular weight of 2921.49 g/mol. Its IUPAC name is lithium;adamantane-1,3-diol;azanide;2-ethyladamantan-2-ol;bis((2-ethyl-2-adamantyl) 2-chloroacetate);bis((2-ethyl-2-adamantyl) 2-[(3-hydroxy-1-adamantyl)oxy]acetate);[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);hydroiodide.

Molecular Properties

Compound Namelithium;adamantane-1,3-diol;azanide;2-ethyladamantan-2-ol;bis((2-ethyl-2-adamantyl) 2-chloroacetate);bis((2-ethyl-2-adamantyl) 2-[(3-hydroxy-1-adamantyl)oxy]acetate);[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);hydroiodide
PubChem CID160828946
Molecular FormulaC165H227Cl2F4ILiNO22S2+2
Molecular Weight2921.49 g/mol
Exact Mass2918.46
IUPAC Namelithium;adamantane-1,3-diol;azanide;2-ethyladamantan-2-ol;bis((2-ethyl-2-adamantyl) 2-chloroacetate);bis((2-ethyl-2-adamantyl) 2-[(3-hydroxy-1-adamantyl)oxy]acetate);[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);hydroiodide
SMILESCCC1(O)C2CC3CC(C2)CC1C3.CCC1(OC(=O)CCl)C2CC3CC(C2)CC1C3.CCC1(OC(=O)CCl)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC23CC4CC(C2)CC(OC(=O)C(C)(F)F)(C4)C3)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC23CC4CC(CC(O)(C4)C2)C3)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC23CC4CC(CC(O)(C4)C2)C3)C2CC3CC(C2)CC1C3.COC(=O)C(C)(F)F.I.OC12CC3CC(C1)CC(O)(C3)C2.[Li+].[NH2-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H38F2O5.2C24H36O4.2C18H15S.2C14H21ClO2.C12H20O.C10H16O2.C4H6F2O2.HI.Li.H2N/c1-3-27(20-6-16-4-17(8-20)9-21(27)7-16)33-22(30)14-32-25-10-18-5-19(11-25)13-26(12-18,15-25)34-23(31)24(2,28)29;2*1-2-24(19-5-15-3-16(7-19)8-20(24)6-15)28-21(25)13-27-23-11-17-4-18(12-23)10-22(26,9-17)14-23;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2-14(17-13(16)8-15)11-4-9-3-10(6-11)7-12(14)5-9;1-2-12(13)10-4-8-3-9(6-10)7-11(12)5-8;11-9-2-7-1-8(4-9)5-10(12,3-7)6-9;1-4(5,6)3(7)8-2;;;/h16-21H,3-15H2,1-2H3;2*15-20,26H,2-14H2,1H3;2*1-15H;2*9-12H,2-8H2,1H3;8-11,13H,2-7H2,1H3;7-8,11-12H,1-6H2;1-2H3;1H;;1H2/q;;;2*+1;;;;;;;+1;-1
InChIKeyQFXQKJNDFHPTGO-UHFFFAOYSA-N
XLogP33.02
TPSA346.44 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002921.49
LogP ≤ 533.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze lithium;adamantane-1,3-diol;azanide;2-ethyladamantan-2-ol;bis((2-ethyl-2-adamantyl) 2-chloroacetate);bis((2-ethyl-2-adamantyl) 2-[(3-hydroxy-1-adamantyl)oxy]acetate);[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);hydroiodide with MolForge

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Related Compounds

CID 159795552
CID 159795552
[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5,7-dihydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)
CID 158296279
2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate
CID 154598364
1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium
CID 87205461
[3,5-dihydroxy-7-[2-oxo-2-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[2-[(2-ethyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-5,7-dihydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[2-(1-ethylcyclohexyl)oxyethoxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-[2-(1-methylcyclohexyl)oxyethoxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)
CID 158224968
[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate
CID 58264717
2,2-difluoropropanoic acid;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl]oxy]acetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[(3,5-dihydroxy-1-adamantyl)oxy]acetate;triphenylsulfanium
CID 159541953
1-adamantylmethyl 2,2-difluoropropanoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl) 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris(triphenylsulfanium);bis(tris(4-methylphenyl)sulfanium)
CID 159720488
[4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602076
2-(2,2-dimethylbutanoyloxy)ethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 162073805
1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
CID 157198823
2-[2-[[2-ethyl-5-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88942519

Frequently Asked Questions

What is the IUPAC name of lithium;adamantane-1,3-diol;azanide;2-ethyladamantan-2-ol;bis((2-ethyl-2-adamantyl) 2-chloroacetate);bis((2-ethyl-2-adamantyl) 2-[(3-hydroxy-1-adamantyl)oxy]acetate);[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);hydroiodide?
The IUPAC name of lithium;adamantane-1,3-diol;azanide;2-ethyladamantan-2-ol;bis((2-ethyl-2-adamantyl) 2-chloroacetate);bis((2-ethyl-2-adamantyl) 2-[(3-hydroxy-1-adamantyl)oxy]acetate);[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);hydroiodide (CID 160828946) is lithium;adamantane-1,3-diol;azanide;2-ethyladamantan-2-ol;bis((2-ethyl-2-adamantyl) 2-chloroacetate);bis((2-ethyl-2-adamantyl) 2-[(3-hydroxy-1-adamantyl)oxy]acetate);[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);hydroiodide.
What is the SMILES notation for lithium;adamantane-1,3-diol;azanide;2-ethyladamantan-2-ol;bis((2-ethyl-2-adamantyl) 2-chloroacetate);bis((2-ethyl-2-adamantyl) 2-[(3-hydroxy-1-adamantyl)oxy]acetate);[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);hydroiodide?
The canonical SMILES for lithium;adamantane-1,3-diol;azanide;2-ethyladamantan-2-ol;bis((2-ethyl-2-adamantyl) 2-chloroacetate);bis((2-ethyl-2-adamantyl) 2-[(3-hydroxy-1-adamantyl)oxy]acetate);[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);hydroiodide is CCC1(O)C2CC3CC(C2)CC1C3.CCC1(OC(=O)CCl)C2CC3CC(C2)CC1C3.CCC1(OC(=O)CCl)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC23CC4CC(C2)CC(OC(=O)C(C)(F)F)(C4)C3)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC23CC4CC(CC(O)(C4)C2)C3)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC23CC4CC(CC(O)(C4)C2)C3)C2CC3CC(C2)CC1C3.COC(=O)C(C)(F)F.I.OC12CC3CC(C1)CC(O)(C3)C2.[Li+].[NH2-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of lithium;adamantane-1,3-diol;azanide;2-ethyladamantan-2-ol;bis((2-ethyl-2-adamantyl) 2-chloroacetate);bis((2-ethyl-2-adamantyl) 2-[(3-hydroxy-1-adamantyl)oxy]acetate);[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);hydroiodide?
The InChIKey is QFXQKJNDFHPTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2O5.2C24H36O4.2C18H15S.2C14H21ClO2.C12H20O.C10H16O2.C4H6F2O2.HI.Li.H2N/c1-3-27(20-6-16-4-17(8-20)9-21(27)7-16)33-22(30)14-32-25-10-18-5-19(11-25)13-26(12-18,15-25)34-23(31)24(2,28)29;2*1-2-24(19-5-15-3-16(7-19)8-20(24)6-15)28-21(25)13-27-23-11-17-4-18(12-23)10-22(26,9-17)14-23;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2-14(17-13(16)8-15)11-4-9-3-10(6-11)7-12(14)5-9;1-2-12(13)10-4-8-3-9(6-10)7-11(12)5-8;11-9-2-7-1-8(4-9)5-10(12,3-7)6-9;1-4(5,6)3(7)8-2;;;/h16-21H,3-15H2,1-2H3;2*15-20,26H,2-14H2,1H3;2*1-15H;2*9-12H,2-8H2,1H3;8-11,13H,2-7H2,1H3;7-8,11-12H,1-6H2;1-2H3;1H;;1H2/q;;;2*+1;;;;;;;+1;-1.
What are the key properties of lithium;adamantane-1,3-diol;azanide;2-ethyladamantan-2-ol;bis((2-ethyl-2-adamantyl) 2-chloroacetate);bis((2-ethyl-2-adamantyl) 2-[(3-hydroxy-1-adamantyl)oxy]acetate);[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);hydroiodide?
lithium;adamantane-1,3-diol;azanide;2-ethyladamantan-2-ol;bis((2-ethyl-2-adamantyl) 2-chloroacetate);bis((2-ethyl-2-adamantyl) 2-[(3-hydroxy-1-adamantyl)oxy]acetate);[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);hydroiodide has a molecular weight of 2921.49 g/mol, XLogP of 33.02, 31 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;adamantane-1,3-diol;azanide;2-ethyladamantan-2-ol;bis((2-ethyl-2-adamantyl) 2-chloroacetate);bis((2-ethyl-2-adamantyl) 2-[(3-hydroxy-1-adamantyl)oxy]acetate);[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);hydroiodide is sourced from PubChem (CID 160828946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).