bis(butan-2-ylbenzene);bis(4-butan-2-ylbenzenesulfonate);bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(4-methoxyphenyl)iodanium;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;(1-methylcyclohexyl) 4-butan-2-ylbenzoate

C127H163IO14S3 — CID 159133817

IUPACbis(butan-2-ylbenzene);bis(4-butan-2-ylbenzenesulfonate);bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(4-methoxyphenyl)iodanium;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;(1-methylcyclohexyl) 4-butan-2-ylbenzoate
SMILESCCC(C)c1ccc(C(=O)OC2(C)C3CC4CC(C3)CC2C4)cc1.CCC(C)c1ccc(C(=O)OC2(C)CCCCC2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.COc1ccc([IH+])cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C22H30O2.C20H17OS.C18H26O2.2C10H14O3S.2C10H14O.2C10H14.C7H8IO/c1-4-14(2)17-5-7-18(8-6-17)21(23)24-22(3)19-10-15-9-16(12-19)13-20(22)11-15;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-4-14(2)15-8-10-16(11-9-15)17(19)20-18(3)12-6-5-7-13-18;2*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-3-8(2)9-4-6-10(11)7-5-9;2*1-3-9(2)10-7-5-4-6-8-10;1-9-7-4-2-6(8)3-5-7/h5-8,14-16,19-20H,4,9-13H2,1-3H3;1-12,21H,13-14H2;8-11,14H,4-7,12-13H2,1-3H3;2*4-8H,3H2,1-2H3,(H,11,12,13);2*4-8,11H,3H2,1-2H3;2*4-9H,3H2,1-2H3;2-5,8H,1H3/q;+1;;;;;;;;+1/p-2
InChIKeyKHFONFOWIFCXIF-UHFFFAOYSA-L
MW2136.79 g/mol
LogP30.49
Rot. Bonds26

About bis(butan-2-ylbenzene);bis(4-butan-2-ylbenzenesulfonate);bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(4-methoxyphenyl)iodanium;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;(1-methylcyclohexyl) 4-butan-2-ylbenzoate

bis(butan-2-ylbenzene);bis(4-butan-2-ylbenzenesulfonate);bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(4-methoxyphenyl)iodanium;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;(1-methylcyclohexyl) 4-butan-2-ylbenzoate (PubChem CID 159133817) has the molecular formula C127H163IO14S3 and a molecular weight of 2136.79 g/mol. Its IUPAC name is bis(butan-2-ylbenzene);bis(4-butan-2-ylbenzenesulfonate);bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(4-methoxyphenyl)iodanium;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;(1-methylcyclohexyl) 4-butan-2-ylbenzoate.

Molecular Properties

Compound Namebis(butan-2-ylbenzene);bis(4-butan-2-ylbenzenesulfonate);bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(4-methoxyphenyl)iodanium;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;(1-methylcyclohexyl) 4-butan-2-ylbenzoate
PubChem CID159133817
Molecular FormulaC127H163IO14S3
Molecular Weight2136.79 g/mol
Exact Mass2135.02
IUPAC Namebis(butan-2-ylbenzene);bis(4-butan-2-ylbenzenesulfonate);bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(4-methoxyphenyl)iodanium;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;(1-methylcyclohexyl) 4-butan-2-ylbenzoate
SMILESCCC(C)c1ccc(C(=O)OC2(C)C3CC4CC(C3)CC2C4)cc1.CCC(C)c1ccc(C(=O)OC2(C)CCCCC2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.COc1ccc([IH+])cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C22H30O2.C20H17OS.C18H26O2.2C10H14O3S.2C10H14O.2C10H14.C7H8IO/c1-4-14(2)17-5-7-18(8-6-17)21(23)24-22(3)19-10-15-9-16(12-19)13-20(22)11-15;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-4-14(2)15-8-10-16(11-9-15)17(19)20-18(3)12-6-5-7-13-18;2*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-3-8(2)9-4-6-10(11)7-5-9;2*1-3-9(2)10-7-5-4-6-8-10;1-9-7-4-2-6(8)3-5-7/h5-8,14-16,19-20H,4,9-13H2,1-3H3;1-12,21H,13-14H2;8-11,14H,4-7,12-13H2,1-3H3;2*4-8H,3H2,1-2H3,(H,11,12,13);2*4-8,11H,3H2,1-2H3;2*4-9H,3H2,1-2H3;2-5,8H,1H3/q;+1;;;;;;;;+1/p-2
InChIKeyKHFONFOWIFCXIF-UHFFFAOYSA-L
XLogP30.49
TPSA236.92 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002136.79
LogP ≤ 530.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(butan-2-ylbenzene);bis(4-butan-2-ylbenzenesulfonate);bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(4-methoxyphenyl)iodanium;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;(1-methylcyclohexyl) 4-butan-2-ylbenzoate with MolForge

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Related Compounds

4-Butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate
CID 160887560
1-Butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[5-(4-butan-2-ylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluoro-4-methylbenzene;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium
CID 161104024
Benzyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate
CID 161841359
4-Butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate
CID 162216728
[3-[2-[3-Cyclohexyl-5-(4-methoxycarbonylphenyl)-2-sulfophenyl]cyclohexyl]phenyl]-(3-hydroxyphenyl)-phenylsulfanium
CID 149139161
3-[[4-[2-[4-[4-[4-[[4-[4-[4-[4-[(4-butan-2-yloxyphenyl)-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]benzoyl]phenyl]pentan-2-yloxy]phenyl]-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 152943230
5-[4-[4-[4-[4-[4-(4-Hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione
CID 156680955
4-[4-[4-[4-[4-[4-(4-Hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione
CID 156680956
1,4-bis[2-(4-methylphenyl)propan-2-yl]benzene;3',6'-dimethylspiro[2,1lambda6-benzoxathiole-3,9'-xanthene] 1,1-dioxide;2-(3,6-dimethyl-9H-xanthen-9-yl)benzoic acid;1-methyl-4-[(4-methylphenyl)-diphenylmethyl]benzene;1-methyl-4-[1-(4-methylphenyl)ethyl]benzene;1-methyl-4-[(4-methylphenyl)-phenylmethyl]benzene;1-methyl-3-[2-[3-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157434474
4-Butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[2-(4-butan-2-ylphenoxy)-2-phenylmethoxyethoxy]naphthalene;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;tris(3-methoxyphenyl)sulfanium;bromide
CID 157512400
4-Butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;triphenylsulfanium
CID 157660877
1-Butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;tris(1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2-methylpropoxy]benzene);tetrakis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-butan-2-yl-4-phenylmethoxybenzene;triphenylsulfanium
CID 157750896

Frequently Asked Questions

What is the IUPAC name of bis(butan-2-ylbenzene);bis(4-butan-2-ylbenzenesulfonate);bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(4-methoxyphenyl)iodanium;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;(1-methylcyclohexyl) 4-butan-2-ylbenzoate?
The IUPAC name of bis(butan-2-ylbenzene);bis(4-butan-2-ylbenzenesulfonate);bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(4-methoxyphenyl)iodanium;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;(1-methylcyclohexyl) 4-butan-2-ylbenzoate (CID 159133817) is bis(butan-2-ylbenzene);bis(4-butan-2-ylbenzenesulfonate);bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(4-methoxyphenyl)iodanium;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;(1-methylcyclohexyl) 4-butan-2-ylbenzoate.
What is the SMILES notation for bis(butan-2-ylbenzene);bis(4-butan-2-ylbenzenesulfonate);bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(4-methoxyphenyl)iodanium;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;(1-methylcyclohexyl) 4-butan-2-ylbenzoate?
The canonical SMILES for bis(butan-2-ylbenzene);bis(4-butan-2-ylbenzenesulfonate);bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(4-methoxyphenyl)iodanium;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;(1-methylcyclohexyl) 4-butan-2-ylbenzoate is CCC(C)c1ccc(C(=O)OC2(C)C3CC4CC(C3)CC2C4)cc1.CCC(C)c1ccc(C(=O)OC2(C)CCCCC2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.COc1ccc([IH+])cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of bis(butan-2-ylbenzene);bis(4-butan-2-ylbenzenesulfonate);bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(4-methoxyphenyl)iodanium;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;(1-methylcyclohexyl) 4-butan-2-ylbenzoate?
The InChIKey is KHFONFOWIFCXIF-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H30O2.C20H17OS.C18H26O2.2C10H14O3S.2C10H14O.2C10H14.C7H8IO/c1-4-14(2)17-5-7-18(8-6-17)21(23)24-22(3)19-10-15-9-16(12-19)13-20(22)11-15;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-4-14(2)15-8-10-16(11-9-15)17(19)20-18(3)12-6-5-7-13-18;2*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-3-8(2)9-4-6-10(11)7-5-9;2*1-3-9(2)10-7-5-4-6-8-10;1-9-7-4-2-6(8)3-5-7/h5-8,14-16,19-20H,4,9-13H2,1-3H3;1-12,21H,13-14H2;8-11,14H,4-7,12-13H2,1-3H3;2*4-8H,3H2,1-2H3,(H,11,12,13);2*4-8,11H,3H2,1-2H3;2*4-9H,3H2,1-2H3;2-5,8H,1H3/q;+1;;;;;;;;+1/p-2.
What are the key properties of bis(butan-2-ylbenzene);bis(4-butan-2-ylbenzenesulfonate);bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(4-methoxyphenyl)iodanium;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;(1-methylcyclohexyl) 4-butan-2-ylbenzoate?
bis(butan-2-ylbenzene);bis(4-butan-2-ylbenzenesulfonate);bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(4-methoxyphenyl)iodanium;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;(1-methylcyclohexyl) 4-butan-2-ylbenzoate has a molecular weight of 2136.79 g/mol, XLogP of 30.49, 26 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-2-ylbenzene);bis(4-butan-2-ylbenzenesulfonate);bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(4-methoxyphenyl)iodanium;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;(1-methylcyclohexyl) 4-butan-2-ylbenzoate is sourced from PubChem (CID 159133817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).