1-butan-2-yl-4-[1-[3-(4-cyclohexylphenyl)propoxy]ethoxy]benzene;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;triphenylsulfanium

C136H184F9N3O24S4 — CID 157365979

About 1-butan-2-yl-4-[1-[3-(4-cyclohexylphenyl)propoxy]ethoxy]benzene;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;triphenylsulfanium

1-butan-2-yl-4-[1-[3-(4-cyclohexylphenyl)propoxy]ethoxy]benzene;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 157365979) has the molecular formula C136H184F9N3O24S4 and a molecular weight of 2544.21 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-[3-(4-cyclohexylphenyl)propoxy]ethoxy]benzene;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-[1-[3-(4-cyclohexylphenyl)propoxy]ethoxy]benzene;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;triphenylsulfanium
• PubChem CID: 157365979
• Molecular Formula: C136H184F9N3O24S4
• Molecular Weight: 2544.21 g/mol
• Exact Mass: 2542.20
• IUPAC Name: 1-butan-2-yl-4-[1-[3-(4-cyclohexylphenyl)propoxy]ethoxy]benzene;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;triphenylsulfanium
• SMILES: CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)CC1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCCc2ccc(C3CCCCC3)cc2)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C27H38O2.C26H38O4.C18H15S.C15H20F9N2O8S3.C15H19NO4.C13H24O2.C12H16O3.C10H14O/c1-4-21(2)24-16-18-27(19-17-24)29-22(3)28-20-8-9-23-12-14-26(15-13-23)25-10-6-5-7-11-25;1-6-26(4,5)25(27)29-19-12-10-18(11-13-19)28-24(16(2)3)30-23-15-17-14-22(23)21-9-7-8-20(17)21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-11(2,3)10(27)34-9-5-7-26(8-6-9)37(32,33)14(20,21)12(16,17)13(18,19)35(28,29)25-36(30,31)15(22,23)24;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-8(2)9-4-6-10(11)7-5-9/h12-19,21-22,25H,4-11,20H2,1-3H3;10-13,16-17,20-24H,6-9,14-15H2,1-5H3;1-15H;9H,4-8H2,1-3H3;8-11H,4-6H2,1-3H3;5-10H2,1-4H3;5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3/q;;+1;-1
• InChIKey: BJEKOLMJSQGJEB-UHFFFAOYSA-N
• XLogP: 32.91
• TPSA: 378.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 43
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2544.21
LogP ≤ 5	32.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-[3-(4-cyclohexylphenyl)propoxy]ethoxy]benzene;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;triphenylsulfanium?

The IUPAC name of 1-butan-2-yl-4-[1-[3-(4-cyclohexylphenyl)propoxy]ethoxy]benzene;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;triphenylsulfanium (CID 157365979) is 1-butan-2-yl-4-[1-[3-(4-cyclohexylphenyl)propoxy]ethoxy]benzene;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;triphenylsulfanium.

What is the SMILES notation for 1-butan-2-yl-4-[1-[3-(4-cyclohexylphenyl)propoxy]ethoxy]benzene;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;triphenylsulfanium?

The canonical SMILES for 1-butan-2-yl-4-[1-[3-(4-cyclohexylphenyl)propoxy]ethoxy]benzene;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)CC1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCCc2ccc(C3CCCCC3)cc2)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-butan-2-yl-4-[1-[3-(4-cyclohexylphenyl)propoxy]ethoxy]benzene;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;triphenylsulfanium?

The InChIKey is BJEKOLMJSQGJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O2.C26H38O4.C18H15S.C15H20F9N2O8S3.C15H19NO4.C13H24O2.C12H16O3.C10H14O/c1-4-21(2)24-16-18-27(19-17-24)29-22(3)28-20-8-9-23-12-14-26(15-13-23)25-10-6-5-7-11-25;1-6-26(4,5)25(27)29-19-12-10-18(11-13-19)28-24(16(2)3)30-23-15-17-14-22(23)21-9-7-8-20(17)21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-11(2,3)10(27)34-9-5-7-26(8-6-9)37(32,33)14(20,21)12(16,17)13(18,19)35(28,29)25-36(30,31)15(22,23)24;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-8(2)9-4-6-10(11)7-5-9/h12-19,21-22,25H,4-11,20H2,1-3H3;10-13,16-17,20-24H,6-9,14-15H2,1-5H3;1-15H;9H,4-8H2,1-3H3;8-11H,4-6H2,1-3H3;5-10H2,1-4H3;5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3/q;;+1;-1;;;;.

What are the key properties of 1-butan-2-yl-4-[1-[3-(4-cyclohexylphenyl)propoxy]ethoxy]benzene;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;triphenylsulfanium?

1-butan-2-yl-4-[1-[3-(4-cyclohexylphenyl)propoxy]ethoxy]benzene;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 2544.21 g/mol, XLogP of 32.91, 43 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-[1-[3-(4-cyclohexylphenyl)propoxy]ethoxy]benzene;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 157365979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).