1-[butan-2-yloxy-(4-butan-2-ylphenoxy)methyl]tricyclo[5.2.1.02,6]decane;tris(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-[(4-butan-2-ylphenoxy)-(2-phenoxyethoxy)methyl]-3-methyl-1,2-dihydroindene;1-[1-[(4-butan-2-ylphenoxy)-propan-2-yloxymethyl]cyclohexyl]naphthalene;(4-methylphenyl)-diphenylsulfanium

C150H186O15S2 — CID 157269030

IUPAC1-[butan-2-yloxy-(4-butan-2-ylphenoxy)methyl]tricyclo[5.2.1.02,6]decane;tris(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-[(4-butan-2-ylphenoxy)-(2-phenoxyethoxy)methyl]-3-methyl-1,2-dihydroindene;1-[1-[(4-butan-2-ylphenoxy)-propan-2-yloxymethyl]cyclohexyl]naphthalene;(4-methylphenyl)-diphenylsulfanium
SMILESCCC(C)OC(Oc1ccc(C(C)CC)cc1)C12CCC(C1)C1CCCC12.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccc(S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(OC(OC(C)C)C2(c3cccc4ccccc34)CCCCC2)cc1.CCC(C)c1ccc(OC(OCCOc2ccccc2)C2(C)CCc3ccccc32)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H38O2.C29H34O3.C25H38O2.C19H17S.C17H18O5S.3C10H14O/c1-5-23(4)24-16-18-26(19-17-24)32-29(31-22(2)3)30(20-9-6-10-21-30)28-15-11-13-25-12-7-8-14-27(25)28;1-4-22(2)23-14-16-26(17-15-23)32-28(31-21-20-30-25-11-6-5-7-12-25)29(3)19-18-24-10-8-9-13-27(24)29;1-5-17(3)19-10-12-21(13-11-19)27-24(26-18(4)6-2)25-15-14-20(16-25)22-8-7-9-23(22)25;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-3-12(2)13-4-8-15(9-5-13)22-17(18)14-6-10-16(11-7-14)23(19,20)21;3*1-3-8(2)9-4-6-10(11)7-5-9/h7-8,11-19,22-23,29H,5-6,9-10,20-21H2,1-4H3;5-17,22,28H,4,18-21H2,1-3H3;10-13,17-18,20,22-24H,5-9,14-16H2,1-4H3;2-15H,1H3;4-12H,3H2,1-2H3,(H,19,20,21);3*4-8,11H,3H2,1-2H3/q;;;+1;;;;/p-1
InChIKeyAYHYCLZGQJAVHM-UHFFFAOYSA-M
MW2293.26 g/mol
LogP39.36
Rot. Bonds40

About 1-[butan-2-yloxy-(4-butan-2-ylphenoxy)methyl]tricyclo[5.2.1.02,6]decane;tris(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-[(4-butan-2-ylphenoxy)-(2-phenoxyethoxy)methyl]-3-methyl-1,2-dihydroindene;1-[1-[(4-butan-2-ylphenoxy)-propan-2-yloxymethyl]cyclohexyl]naphthalene;(4-methylphenyl)-diphenylsulfanium

1-[butan-2-yloxy-(4-butan-2-ylphenoxy)methyl]tricyclo[5.2.1.02,6]decane;tris(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-[(4-butan-2-ylphenoxy)-(2-phenoxyethoxy)methyl]-3-methyl-1,2-dihydroindene;1-[1-[(4-butan-2-ylphenoxy)-propan-2-yloxymethyl]cyclohexyl]naphthalene;(4-methylphenyl)-diphenylsulfanium (PubChem CID 157269030) has the molecular formula C150H186O15S2 and a molecular weight of 2293.26 g/mol. Its IUPAC name is 1-[butan-2-yloxy-(4-butan-2-ylphenoxy)methyl]tricyclo[5.2.1.02,6]decane;tris(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-[(4-butan-2-ylphenoxy)-(2-phenoxyethoxy)methyl]-3-methyl-1,2-dihydroindene;1-[1-[(4-butan-2-ylphenoxy)-propan-2-yloxymethyl]cyclohexyl]naphthalene;(4-methylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name1-[butan-2-yloxy-(4-butan-2-ylphenoxy)methyl]tricyclo[5.2.1.02,6]decane;tris(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-[(4-butan-2-ylphenoxy)-(2-phenoxyethoxy)methyl]-3-methyl-1,2-dihydroindene;1-[1-[(4-butan-2-ylphenoxy)-propan-2-yloxymethyl]cyclohexyl]naphthalene;(4-methylphenyl)-diphenylsulfanium
PubChem CID157269030
Molecular FormulaC150H186O15S2
Molecular Weight2293.26 g/mol
Exact Mass2291.32
IUPAC Name1-[butan-2-yloxy-(4-butan-2-ylphenoxy)methyl]tricyclo[5.2.1.02,6]decane;tris(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-[(4-butan-2-ylphenoxy)-(2-phenoxyethoxy)methyl]-3-methyl-1,2-dihydroindene;1-[1-[(4-butan-2-ylphenoxy)-propan-2-yloxymethyl]cyclohexyl]naphthalene;(4-methylphenyl)-diphenylsulfanium
SMILESCCC(C)OC(Oc1ccc(C(C)CC)cc1)C12CCC(C1)C1CCCC12.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccc(S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(OC(OC(C)C)C2(c3cccc4ccccc34)CCCCC2)cc1.CCC(C)c1ccc(OC(OCCOc2ccccc2)C2(C)CCc3ccccc32)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H38O2.C29H34O3.C25H38O2.C19H17S.C17H18O5S.3C10H14O/c1-5-23(4)24-16-18-26(19-17-24)32-29(31-22(2)3)30(20-9-6-10-21-30)28-15-11-13-25-12-7-8-14-27(25)28;1-4-22(2)23-14-16-26(17-15-23)32-28(31-21-20-30-25-11-6-5-7-12-25)29(3)19-18-24-10-8-9-13-27(24)29;1-5-17(3)19-10-12-21(13-11-19)27-24(26-18(4)6-2)25-15-14-20(16-25)22-8-7-9-23(22)25;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-3-12(2)13-4-8-15(9-5-13)22-17(18)14-6-10-16(11-7-14)23(19,20)21;3*1-3-8(2)9-4-6-10(11)7-5-9/h7-8,11-19,22-23,29H,5-6,9-10,20-21H2,1-4H3;5-17,22,28H,4,18-21H2,1-3H3;10-13,17-18,20,22-24H,5-9,14-16H2,1-4H3;2-15H,1H3;4-12H,3H2,1-2H3,(H,19,20,21);3*4-8,11H,3H2,1-2H3/q;;;+1;;;;/p-1
InChIKeyAYHYCLZGQJAVHM-UHFFFAOYSA-M
XLogP39.36
TPSA208.80 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds40
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002293.26
LogP ≤ 539.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[butan-2-yloxy-(4-butan-2-ylphenoxy)methyl]tricyclo[5.2.1.02,6]decane;tris(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-[(4-butan-2-ylphenoxy)-(2-phenoxyethoxy)methyl]-3-methyl-1,2-dihydroindene;1-[1-[(4-butan-2-ylphenoxy)-propan-2-yloxymethyl]cyclohexyl]naphthalene;(4-methylphenyl)-diphenylsulfanium with MolForge

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Related Compounds

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
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
4-Butan-2-ylbenzenesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;bis(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(triphenylsulfanium)
CID 159161593
4-Butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;tert-butyl 4-butan-2-ylbenzoate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(10-phenylphenoxathiin-10-ium)
CID 159189117
4-Butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;triphenylsulfanium
CID 159221958
Bis(4-butan-2-ylphenol);tris(tert-butyl 4-butan-2-ylbenzoate);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 159367582
1-butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;9-[1-(4-butan-2-ylphenoxy)hexoxymethyl]-9H-fluorene;triphenylsulfanium
CID 160261125
1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;bis(4-butan-2-ylphenol);9-[[1-(4-butan-2-ylphenoxy)-3,3-diphenylbutoxy]methyl]-9H-fluorene;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate;triphenylsulfanium
CID 160292013
4-Butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;4-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 161061211
tetrakis(4-butan-2-ylphenol);9-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-9H-fluorene;4-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;bis(8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane);2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium
CID 161619083
1-butan-2-yl-4-(1-cyclohexyloxy-2-phenylethoxy)benzene;1-butan-2-yl-4-(1-cyclopentyloxy-2-phenylethoxy)benzene;1-butan-2-yl-4-(3-methyl-2-phenyl-1-phenylmethoxybutoxy)benzene;tris(4-butan-2-ylphenol);4-[(4-butan-2-ylphenyl)methoxy]benzenesulfonate;bis(1,2-dimethyl-1,2-dihydroacenaphthylene);1,2-dimethyl-2,3-dihydro-1H-indene;triphenylsulfanium
CID 157102735
1-Butan-2-yl-4-[2-(2-methylphenyl)-1-phenylmethoxyethoxy]benzene;tetrakis(4-butan-2-ylphenol);6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;2-[1-(4-butan-2-ylphenoxy)-2-phenylethoxy]adamantane;1-[[1-(4-butan-2-ylphenoxy)-2-phenylethoxy]methyl]adamantane;2-[1-(4-butan-2-ylphenoxy)-2-phenylethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;bis(triphenylsulfanium)
CID 157219859

Frequently Asked Questions

What is the IUPAC name of 1-[butan-2-yloxy-(4-butan-2-ylphenoxy)methyl]tricyclo[5.2.1.02,6]decane;tris(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-[(4-butan-2-ylphenoxy)-(2-phenoxyethoxy)methyl]-3-methyl-1,2-dihydroindene;1-[1-[(4-butan-2-ylphenoxy)-propan-2-yloxymethyl]cyclohexyl]naphthalene;(4-methylphenyl)-diphenylsulfanium?
The IUPAC name of 1-[butan-2-yloxy-(4-butan-2-ylphenoxy)methyl]tricyclo[5.2.1.02,6]decane;tris(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-[(4-butan-2-ylphenoxy)-(2-phenoxyethoxy)methyl]-3-methyl-1,2-dihydroindene;1-[1-[(4-butan-2-ylphenoxy)-propan-2-yloxymethyl]cyclohexyl]naphthalene;(4-methylphenyl)-diphenylsulfanium (CID 157269030) is 1-[butan-2-yloxy-(4-butan-2-ylphenoxy)methyl]tricyclo[5.2.1.02,6]decane;tris(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-[(4-butan-2-ylphenoxy)-(2-phenoxyethoxy)methyl]-3-methyl-1,2-dihydroindene;1-[1-[(4-butan-2-ylphenoxy)-propan-2-yloxymethyl]cyclohexyl]naphthalene;(4-methylphenyl)-diphenylsulfanium.
What is the SMILES notation for 1-[butan-2-yloxy-(4-butan-2-ylphenoxy)methyl]tricyclo[5.2.1.02,6]decane;tris(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-[(4-butan-2-ylphenoxy)-(2-phenoxyethoxy)methyl]-3-methyl-1,2-dihydroindene;1-[1-[(4-butan-2-ylphenoxy)-propan-2-yloxymethyl]cyclohexyl]naphthalene;(4-methylphenyl)-diphenylsulfanium?
The canonical SMILES for 1-[butan-2-yloxy-(4-butan-2-ylphenoxy)methyl]tricyclo[5.2.1.02,6]decane;tris(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-[(4-butan-2-ylphenoxy)-(2-phenoxyethoxy)methyl]-3-methyl-1,2-dihydroindene;1-[1-[(4-butan-2-ylphenoxy)-propan-2-yloxymethyl]cyclohexyl]naphthalene;(4-methylphenyl)-diphenylsulfanium is CCC(C)OC(Oc1ccc(C(C)CC)cc1)C12CCC(C1)C1CCCC12.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccc(S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(OC(OC(C)C)C2(c3cccc4ccccc34)CCCCC2)cc1.CCC(C)c1ccc(OC(OCCOc2ccccc2)C2(C)CCc3ccccc32)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[butan-2-yloxy-(4-butan-2-ylphenoxy)methyl]tricyclo[5.2.1.02,6]decane;tris(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-[(4-butan-2-ylphenoxy)-(2-phenoxyethoxy)methyl]-3-methyl-1,2-dihydroindene;1-[1-[(4-butan-2-ylphenoxy)-propan-2-yloxymethyl]cyclohexyl]naphthalene;(4-methylphenyl)-diphenylsulfanium?
The InChIKey is AYHYCLZGQJAVHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H38O2.C29H34O3.C25H38O2.C19H17S.C17H18O5S.3C10H14O/c1-5-23(4)24-16-18-26(19-17-24)32-29(31-22(2)3)30(20-9-6-10-21-30)28-15-11-13-25-12-7-8-14-27(25)28;1-4-22(2)23-14-16-26(17-15-23)32-28(31-21-20-30-25-11-6-5-7-12-25)29(3)19-18-24-10-8-9-13-27(24)29;1-5-17(3)19-10-12-21(13-11-19)27-24(26-18(4)6-2)25-15-14-20(16-25)22-8-7-9-23(22)25;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-3-12(2)13-4-8-15(9-5-13)22-17(18)14-6-10-16(11-7-14)23(19,20)21;3*1-3-8(2)9-4-6-10(11)7-5-9/h7-8,11-19,22-23,29H,5-6,9-10,20-21H2,1-4H3;5-17,22,28H,4,18-21H2,1-3H3;10-13,17-18,20,22-24H,5-9,14-16H2,1-4H3;2-15H,1H3;4-12H,3H2,1-2H3,(H,19,20,21);3*4-8,11H,3H2,1-2H3/q;;;+1;;;;/p-1.
What are the key properties of 1-[butan-2-yloxy-(4-butan-2-ylphenoxy)methyl]tricyclo[5.2.1.02,6]decane;tris(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-[(4-butan-2-ylphenoxy)-(2-phenoxyethoxy)methyl]-3-methyl-1,2-dihydroindene;1-[1-[(4-butan-2-ylphenoxy)-propan-2-yloxymethyl]cyclohexyl]naphthalene;(4-methylphenyl)-diphenylsulfanium?
1-[butan-2-yloxy-(4-butan-2-ylphenoxy)methyl]tricyclo[5.2.1.02,6]decane;tris(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-[(4-butan-2-ylphenoxy)-(2-phenoxyethoxy)methyl]-3-methyl-1,2-dihydroindene;1-[1-[(4-butan-2-ylphenoxy)-propan-2-yloxymethyl]cyclohexyl]naphthalene;(4-methylphenyl)-diphenylsulfanium has a molecular weight of 2293.26 g/mol, XLogP of 39.36, 40 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butan-2-yloxy-(4-butan-2-ylphenoxy)methyl]tricyclo[5.2.1.02,6]decane;tris(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-[(4-butan-2-ylphenoxy)-(2-phenoxyethoxy)methyl]-3-methyl-1,2-dihydroindene;1-[1-[(4-butan-2-ylphenoxy)-propan-2-yloxymethyl]cyclohexyl]naphthalene;(4-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 157269030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).