tert-butyl-chloro-diphenylsilane;[3-[tert-butyl(diphenyl)silyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-methylimidazole;molecular iodine;bis(triphenylsulfanium)

C101H117ClF4I2N2O6S2Si2+2 — CID 160507893

IUPACtert-butyl-chloro-diphenylsilane;[3-[tert-butyl(diphenyl)silyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-methylimidazole;molecular iodine;bis(triphenylsulfanium)
SMILESC.CC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.Cn1ccnc1.II.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H38F2O3Si.2C18H15S.C16H19ClSi.C14H20F2O3.C4H6N2.CH4.I2/c1-27(2,3)36(24-11-7-5-8-12-24,25-13-9-6-10-14-25)35-30-18-22-15-23(19-30)17-29(16-22,20-30)21-34-26(33)28(4,31)32;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-6-3-2-5-4-6;;1-2/h5-14,22-23H,15-21H2,1-4H3;2*1-15H;4-13H,1-3H3;9-10,18H,2-8H2,1H3;2-4H,1H3;1H4;/q;2*+1;;;;;
InChIKeyQSQQUJAZTKIJGS-UHFFFAOYSA-N
MW1940.61 g/mol
LogP24.79
Rot. Bonds18

About tert-butyl-chloro-diphenylsilane;[3-[tert-butyl(diphenyl)silyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-methylimidazole;molecular iodine;bis(triphenylsulfanium)

tert-butyl-chloro-diphenylsilane;[3-[tert-butyl(diphenyl)silyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-methylimidazole;molecular iodine;bis(triphenylsulfanium) (PubChem CID 160507893) has the molecular formula C101H117ClF4I2N2O6S2Si2+2 and a molecular weight of 1940.61 g/mol. Its IUPAC name is tert-butyl-chloro-diphenylsilane;[3-[tert-butyl(diphenyl)silyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-methylimidazole;molecular iodine;bis(triphenylsulfanium).

Molecular Properties

Compound Nametert-butyl-chloro-diphenylsilane;[3-[tert-butyl(diphenyl)silyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-methylimidazole;molecular iodine;bis(triphenylsulfanium)
PubChem CID160507893
Molecular FormulaC101H117ClF4I2N2O6S2Si2+2
Molecular Weight1940.61 g/mol
Exact Mass1938.56
IUPAC Nametert-butyl-chloro-diphenylsilane;[3-[tert-butyl(diphenyl)silyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-methylimidazole;molecular iodine;bis(triphenylsulfanium)
SMILESC.CC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.Cn1ccnc1.II.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H38F2O3Si.2C18H15S.C16H19ClSi.C14H20F2O3.C4H6N2.CH4.I2/c1-27(2,3)36(24-11-7-5-8-12-24,25-13-9-6-10-14-25)35-30-18-22-15-23(19-30)17-29(16-22,20-30)21-34-26(33)28(4,31)32;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-6-3-2-5-4-6;;1-2/h5-14,22-23H,15-21H2,1-4H3;2*1-15H;4-13H,1-3H3;9-10,18H,2-8H2,1H3;2-4H,1H3;1H4;/q;2*+1;;;;;
InChIKeyQSQQUJAZTKIJGS-UHFFFAOYSA-N
XLogP24.79
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001940.61
LogP ≤ 524.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Analyze tert-butyl-chloro-diphenylsilane;[3-[tert-butyl(diphenyl)silyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-methylimidazole;molecular iodine;bis(triphenylsulfanium) with MolForge

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Related Compounds

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
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
bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium
CID 163736279
CID 158119280
CID 158119280
[3-(2,2-difluoropropanoyloxy)-1-adamantyl] imidazole-1-carboxylate
CID 58400479
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate
CID 89088258
2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium
CID 157258048
[3-[2,2-bis(benzenesulfonyl)ethyl]-1-adamantyl]oxy-tert-butyl-diphenylsilane
CID 138973144
(3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59229019
(3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate
CID 69474536
2-[[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium)
CID 160810744
adamantane-1-carboxylate;N-cyclohexyl-N-methylcyclohexanamine;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;3-hydroxyadamantane-1-carboxylate;1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;N-methyladamantan-1-amine;(4-methylcyclohexyl)-bis(4-methylphenyl)sulfanium;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;4-oxoadamantane-1-carboxylate;heptakis(triphenylsulfanium);tris(tris(4-methylphenyl)sulfanium);acetate
CID 162127434

Frequently Asked Questions

What is the IUPAC name of tert-butyl-chloro-diphenylsilane;[3-[tert-butyl(diphenyl)silyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-methylimidazole;molecular iodine;bis(triphenylsulfanium)?
The IUPAC name of tert-butyl-chloro-diphenylsilane;[3-[tert-butyl(diphenyl)silyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-methylimidazole;molecular iodine;bis(triphenylsulfanium) (CID 160507893) is tert-butyl-chloro-diphenylsilane;[3-[tert-butyl(diphenyl)silyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-methylimidazole;molecular iodine;bis(triphenylsulfanium).
What is the SMILES notation for tert-butyl-chloro-diphenylsilane;[3-[tert-butyl(diphenyl)silyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-methylimidazole;molecular iodine;bis(triphenylsulfanium)?
The canonical SMILES for tert-butyl-chloro-diphenylsilane;[3-[tert-butyl(diphenyl)silyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-methylimidazole;molecular iodine;bis(triphenylsulfanium) is C.CC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.Cn1ccnc1.II.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl-chloro-diphenylsilane;[3-[tert-butyl(diphenyl)silyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-methylimidazole;molecular iodine;bis(triphenylsulfanium)?
The InChIKey is QSQQUJAZTKIJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2O3Si.2C18H15S.C16H19ClSi.C14H20F2O3.C4H6N2.CH4.I2/c1-27(2,3)36(24-11-7-5-8-12-24,25-13-9-6-10-14-25)35-30-18-22-15-23(19-30)17-29(16-22,20-30)21-34-26(33)28(4,31)32;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-6-3-2-5-4-6;;1-2/h5-14,22-23H,15-21H2,1-4H3;2*1-15H;4-13H,1-3H3;9-10,18H,2-8H2,1H3;2-4H,1H3;1H4;/q;2*+1;;;;;.
What are the key properties of tert-butyl-chloro-diphenylsilane;[3-[tert-butyl(diphenyl)silyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-methylimidazole;molecular iodine;bis(triphenylsulfanium)?
tert-butyl-chloro-diphenylsilane;[3-[tert-butyl(diphenyl)silyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-methylimidazole;molecular iodine;bis(triphenylsulfanium) has a molecular weight of 1940.61 g/mol, XLogP of 24.79, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-chloro-diphenylsilane;[3-[tert-butyl(diphenyl)silyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-methylimidazole;molecular iodine;bis(triphenylsulfanium) is sourced from PubChem (CID 160507893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).