1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-4-(2-methyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium

C127H168F6O14S3 — CID 157174031

IUPAC1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-4-(2-methyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium
SMILESCC1c2cccc3cccc(c23)C1C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC(C)C)C(C)(C)C)cc1.CCC(C)c1ccc(OC(OC(C)C)C(C)C)cc1.CCC(C)c1ccc(OC(OC2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H40O2.C18H30O2.C18H15S.C17H28O2.C14H14.C13H14F6O6S2.2C10H14O/c1-3-19(2)23-9-11-25(12-10-23)29-26(28-24-7-5-4-6-8-24)27-16-20-13-21(17-27)15-22(14-20)18-27;1-8-14(4)15-9-11-16(12-10-15)20-17(18(5,6)7)19-13(2)3;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-14(6)15-8-10-16(11-9-15)19-17(12(2)3)18-13(4)5;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-3-8(2)9-4-6-10(11)7-5-9/h9-12,19-22,24,26H,3-8,13-18H2,1-2H3;9-14,17H,8H2,1-7H3;1-15H;8-14,17H,7H2,1-6H3;3-10H,1-2H3;4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3/q;;+1;;;;;/p-1
InChIKeyANULVYCRGAOCAJ-UHFFFAOYSA-M
MW2128.92 g/mol
LogP35.76
Rot. Bonds35

About 1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-4-(2-methyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium

1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-4-(2-methyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium (PubChem CID 157174031) has the molecular formula C127H168F6O14S3 and a molecular weight of 2128.92 g/mol. Its IUPAC name is 1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-4-(2-methyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium.

Molecular Properties

Compound Name1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-4-(2-methyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium
PubChem CID157174031
Molecular FormulaC127H168F6O14S3
Molecular Weight2128.92 g/mol
Exact Mass2127.15
IUPAC Name1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-4-(2-methyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium
SMILESCC1c2cccc3cccc(c23)C1C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC(C)C)C(C)(C)C)cc1.CCC(C)c1ccc(OC(OC(C)C)C(C)C)cc1.CCC(C)c1ccc(OC(OC2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H40O2.C18H30O2.C18H15S.C17H28O2.C14H14.C13H14F6O6S2.2C10H14O/c1-3-19(2)23-9-11-25(12-10-23)29-26(28-24-7-5-4-6-8-24)27-16-20-13-21(17-27)15-22(14-20)18-27;1-8-14(4)15-9-11-16(12-10-15)20-17(18(5,6)7)19-13(2)3;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-14(6)15-8-10-16(11-9-15)19-17(12(2)3)18-13(4)5;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-3-8(2)9-4-6-10(11)7-5-9/h9-12,19-22,24,26H,3-8,13-18H2,1-2H3;9-14,17H,8H2,1-7H3;1-15H;8-14,17H,7H2,1-6H3;3-10H,1-2H3;4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3/q;;+1;;;;;/p-1
InChIKeyANULVYCRGAOCAJ-UHFFFAOYSA-M
XLogP35.76
TPSA196.41 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds35
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002128.92
LogP ≤ 535.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-4-(2-methyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium with MolForge

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Related Compounds

9-(4-Methoxyphenyl)-9-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]fluorene
CID 57595073
9-[4-[2-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]-9-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]fluorene
CID 57887371
(8S,9R,11S,13S,14S,17S)-17-(hydroxymethyl)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 91426013
3,3-bis(4-methoxyphenyl)-1,2-dihydroindene;1,1-bis(4-methoxyphenyl)-3,3-dimethyl-2H-indene;9,9-bis(4-methoxyphenyl)fluorene;3,3-bis(4-methoxyphenyl)-1-phenyl-1,2-dihydroindene;1-[cyclohexyl-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methoxybenzene;1-methoxy-4-(4-methoxyphenyl)sulfanylbenzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;4-(4-methoxyphenoxy)phenol
CID 157063516
[1-[2-(1-Adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157155154
2-[3-Butan-2-yl-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium
CID 157194131
4-[2-Cyclohexyl-1-(4-ethylphenoxy)ethoxy]oxane;2-(1-cyclopentyloxy-3,3-dimethylbutoxy)-6-ethylnaphthalene;1,1-difluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate;1,2-dihydroacenaphthylene;bis(4-ethylphenol);triphenylsulfanium
CID 157217522
4-Butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonic acid
CID 157367274
1-butan-2-yl-4-(2-cyclohexyl-1-propan-2-yloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-1,2-dihydroacenaphthylene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium
CID 157403167
Bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 157496353
1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(cyclohexylmethoxy)methyl]bicyclo[2.2.1]heptane;(4-butan-2-ylphenyl) acetate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium
CID 157523156
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);9-[[1-(4-butan-2-ylphenoxy)-2-cycloheptylethoxy]methyl]-9H-fluorene;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane;1-[2-(4-butan-2-ylphenoxy)-2-propoxyethyl]adamantane;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium
CID 157527697

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-4-(2-methyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium?
The IUPAC name of 1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-4-(2-methyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium (CID 157174031) is 1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-4-(2-methyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium.
What is the SMILES notation for 1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-4-(2-methyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium?
The canonical SMILES for 1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-4-(2-methyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium is CC1c2cccc3cccc(c23)C1C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC(C)C)C(C)(C)C)cc1.CCC(C)c1ccc(OC(OC(C)C)C(C)C)cc1.CCC(C)c1ccc(OC(OC2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-4-(2-methyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium?
The InChIKey is ANULVYCRGAOCAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H40O2.C18H30O2.C18H15S.C17H28O2.C14H14.C13H14F6O6S2.2C10H14O/c1-3-19(2)23-9-11-25(12-10-23)29-26(28-24-7-5-4-6-8-24)27-16-20-13-21(17-27)15-22(14-20)18-27;1-8-14(4)15-9-11-16(12-10-15)20-17(18(5,6)7)19-13(2)3;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-14(6)15-8-10-16(11-9-15)19-17(12(2)3)18-13(4)5;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-3-8(2)9-4-6-10(11)7-5-9/h9-12,19-22,24,26H,3-8,13-18H2,1-2H3;9-14,17H,8H2,1-7H3;1-15H;8-14,17H,7H2,1-6H3;3-10H,1-2H3;4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3/q;;+1;;;;;/p-1.
What are the key properties of 1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-4-(2-methyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium?
1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-4-(2-methyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium has a molecular weight of 2128.92 g/mol, XLogP of 35.76, 35 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-4-(2-methyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium is sourced from PubChem (CID 157174031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).