1-(1-benzhydryloxy-2-methyl-2-phenylpropoxy)-4-butan-2-ylbenzene;bis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]methyl]adamantane;5-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]naphthalene-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;5-(4-cyclohexylphenyl)dibenzothiophen-5-ium;triphenylsulfanium

C159H182F6O18S5 — CID 157128372

IUPAC1-(1-benzhydryloxy-2-methyl-2-phenylpropoxy)-4-butan-2-ylbenzene;bis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]methyl]adamantane;5-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]naphthalene-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;5-(4-cyclohexylphenyl)dibenzothiophen-5-ium;triphenylsulfanium
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)COc2cccc3c(S(=O)(=O)[O-])cccc23)cc1.CCC(C)c1ccc(OC(OC(c2ccccc2)c2ccccc2)C(C)(C)c2ccccc2)cc1.CCC(C)c1ccc(OC(OCC23CC4CC(CC(C4)C2)C3)C(CC)(CC)CC)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.c1ccc2c(c1)c1ccccc1[s+]2-c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C33H36O2.C29H46O2.C24H23S.C22H22O6S.C18H15S.C13H14F6O6S2.2C10H14O/c1-5-25(2)26-21-23-30(24-22-26)34-32(33(3,4)29-19-13-8-14-20-29)35-31(27-15-9-6-10-16-27)28-17-11-7-12-18-28;1-6-21(5)25-10-12-26(13-11-25)31-27(29(7-2,8-3)9-4)30-20-28-17-22-14-23(18-28)16-24(15-22)19-28;1-2-8-18(9-3-1)19-14-16-20(17-15-19)25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25;1-3-15(2)16-10-12-17(13-11-16)28-22(23)14-27-20-8-4-7-19-18(20)6-5-9-21(19)29(24,25)26;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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/h6-25,31-32H,5H2,1-4H3;10-13,21-24,27H,6-9,14-20H2,1-5H3;4-7,10-18H,1-3,8-9H2;4-13,15H,3,14H2,1-2H3,(H,24,25,26);1-15H;4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3/q;;+1;;+1;;;/p-2
InChIKeyAITPFHSRZBGMDI-UHFFFAOYSA-L
MW2655.51 g/mol
LogP42.93
Rot. Bonds45

About 1-(1-benzhydryloxy-2-methyl-2-phenylpropoxy)-4-butan-2-ylbenzene;bis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]methyl]adamantane;5-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]naphthalene-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;5-(4-cyclohexylphenyl)dibenzothiophen-5-ium;triphenylsulfanium

1-(1-benzhydryloxy-2-methyl-2-phenylpropoxy)-4-butan-2-ylbenzene;bis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]methyl]adamantane;5-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]naphthalene-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;5-(4-cyclohexylphenyl)dibenzothiophen-5-ium;triphenylsulfanium (PubChem CID 157128372) has the molecular formula C159H182F6O18S5 and a molecular weight of 2655.51 g/mol. Its IUPAC name is 1-(1-benzhydryloxy-2-methyl-2-phenylpropoxy)-4-butan-2-ylbenzene;bis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]methyl]adamantane;5-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]naphthalene-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;5-(4-cyclohexylphenyl)dibenzothiophen-5-ium;triphenylsulfanium.

Molecular Properties

Compound Name1-(1-benzhydryloxy-2-methyl-2-phenylpropoxy)-4-butan-2-ylbenzene;bis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]methyl]adamantane;5-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]naphthalene-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;5-(4-cyclohexylphenyl)dibenzothiophen-5-ium;triphenylsulfanium
PubChem CID157128372
Molecular FormulaC159H182F6O18S5
Molecular Weight2655.51 g/mol
Exact Mass2653.18
IUPAC Name1-(1-benzhydryloxy-2-methyl-2-phenylpropoxy)-4-butan-2-ylbenzene;bis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]methyl]adamantane;5-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]naphthalene-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;5-(4-cyclohexylphenyl)dibenzothiophen-5-ium;triphenylsulfanium
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)COc2cccc3c(S(=O)(=O)[O-])cccc23)cc1.CCC(C)c1ccc(OC(OC(c2ccccc2)c2ccccc2)C(C)(C)c2ccccc2)cc1.CCC(C)c1ccc(OC(OCC23CC4CC(CC(C4)C2)C3)C(CC)(CC)CC)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.c1ccc2c(c1)c1ccccc1[s+]2-c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C33H36O2.C29H46O2.C24H23S.C22H22O6S.C18H15S.C13H14F6O6S2.2C10H14O/c1-5-25(2)26-21-23-30(24-22-26)34-32(33(3,4)29-19-13-8-14-20-29)35-31(27-15-9-6-10-16-27)28-17-11-7-12-18-28;1-6-21(5)25-10-12-26(13-11-25)31-27(29(7-2,8-3)9-4)30-20-28-17-22-14-23(18-28)16-24(15-22)19-28;1-2-8-18(9-3-1)19-14-16-20(17-15-19)25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25;1-3-15(2)16-10-12-17(13-11-16)28-22(23)14-27-20-8-4-7-19-18(20)6-5-9-21(19)29(24,25)26;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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/h6-25,31-32H,5H2,1-4H3;10-13,21-24,27H,6-9,14-20H2,1-5H3;4-7,10-18H,1-3,8-9H2;4-13,15H,3,14H2,1-2H3,(H,24,25,26);1-15H;4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3/q;;+1;;+1;;;/p-2
InChIKeyAITPFHSRZBGMDI-UHFFFAOYSA-L
XLogP42.93
TPSA270.68 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds45
Heavy Atoms188
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002655.51
LogP ≤ 542.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-(1-benzhydryloxy-2-methyl-2-phenylpropoxy)-4-butan-2-ylbenzene;bis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]methyl]adamantane;5-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]naphthalene-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;5-(4-cyclohexylphenyl)dibenzothiophen-5-ium;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzhydryloxy-2-methyl-2-phenylpropoxy)-4-butan-2-ylbenzene;bis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]methyl]adamantane;5-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]naphthalene-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;5-(4-cyclohexylphenyl)dibenzothiophen-5-ium;triphenylsulfanium?
The IUPAC name of 1-(1-benzhydryloxy-2-methyl-2-phenylpropoxy)-4-butan-2-ylbenzene;bis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]methyl]adamantane;5-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]naphthalene-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;5-(4-cyclohexylphenyl)dibenzothiophen-5-ium;triphenylsulfanium (CID 157128372) is 1-(1-benzhydryloxy-2-methyl-2-phenylpropoxy)-4-butan-2-ylbenzene;bis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]methyl]adamantane;5-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]naphthalene-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;5-(4-cyclohexylphenyl)dibenzothiophen-5-ium;triphenylsulfanium.
What is the SMILES notation for 1-(1-benzhydryloxy-2-methyl-2-phenylpropoxy)-4-butan-2-ylbenzene;bis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]methyl]adamantane;5-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]naphthalene-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;5-(4-cyclohexylphenyl)dibenzothiophen-5-ium;triphenylsulfanium?
The canonical SMILES for 1-(1-benzhydryloxy-2-methyl-2-phenylpropoxy)-4-butan-2-ylbenzene;bis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]methyl]adamantane;5-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]naphthalene-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;5-(4-cyclohexylphenyl)dibenzothiophen-5-ium;triphenylsulfanium is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)COc2cccc3c(S(=O)(=O)[O-])cccc23)cc1.CCC(C)c1ccc(OC(OC(c2ccccc2)c2ccccc2)C(C)(C)c2ccccc2)cc1.CCC(C)c1ccc(OC(OCC23CC4CC(CC(C4)C2)C3)C(CC)(CC)CC)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.c1ccc2c(c1)c1ccccc1[s+]2-c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 1-(1-benzhydryloxy-2-methyl-2-phenylpropoxy)-4-butan-2-ylbenzene;bis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]methyl]adamantane;5-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]naphthalene-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;5-(4-cyclohexylphenyl)dibenzothiophen-5-ium;triphenylsulfanium?
The InChIKey is AITPFHSRZBGMDI-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H36O2.C29H46O2.C24H23S.C22H22O6S.C18H15S.C13H14F6O6S2.2C10H14O/c1-5-25(2)26-21-23-30(24-22-26)34-32(33(3,4)29-19-13-8-14-20-29)35-31(27-15-9-6-10-16-27)28-17-11-7-12-18-28;1-6-21(5)25-10-12-26(13-11-25)31-27(29(7-2,8-3)9-4)30-20-28-17-22-14-23(18-28)16-24(15-22)19-28;1-2-8-18(9-3-1)19-14-16-20(17-15-19)25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25;1-3-15(2)16-10-12-17(13-11-16)28-22(23)14-27-20-8-4-7-19-18(20)6-5-9-21(19)29(24,25)26;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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/h6-25,31-32H,5H2,1-4H3;10-13,21-24,27H,6-9,14-20H2,1-5H3;4-7,10-18H,1-3,8-9H2;4-13,15H,3,14H2,1-2H3,(H,24,25,26);1-15H;4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3/q;;+1;;+1;;;/p-2.
What are the key properties of 1-(1-benzhydryloxy-2-methyl-2-phenylpropoxy)-4-butan-2-ylbenzene;bis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]methyl]adamantane;5-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]naphthalene-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;5-(4-cyclohexylphenyl)dibenzothiophen-5-ium;triphenylsulfanium?
1-(1-benzhydryloxy-2-methyl-2-phenylpropoxy)-4-butan-2-ylbenzene;bis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]methyl]adamantane;5-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]naphthalene-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;5-(4-cyclohexylphenyl)dibenzothiophen-5-ium;triphenylsulfanium has a molecular weight of 2655.51 g/mol, XLogP of 42.93, 45 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzhydryloxy-2-methyl-2-phenylpropoxy)-4-butan-2-ylbenzene;bis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]methyl]adamantane;5-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]naphthalene-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;5-(4-cyclohexylphenyl)dibenzothiophen-5-ium;triphenylsulfanium is sourced from PubChem (CID 157128372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).