2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanium;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[4-(2-hydroxypropoxy)phenyl] 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-ol;triphenylsulfanium

C123H155F3N2O22S3+2 — CID 159527296

IUPAC2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanium;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[4-(2-hydroxypropoxy)phenyl] 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-ol;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)Oc1ccc(OCC(C)O)cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[NH2+]S(=O)(=O)C(F)(F)F)cc1.CCC(C)(C)c1ccc2c(c1)CCC(O)C2.CCC(C)c1ccc(OC(C)OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H34O3.C18H15S.C17H21NO6.C15H22O4.C15H22O.C13H16F3NO6S2.C13H24O2/c1-4-24(2)26-18-20-29(21-19-26)35-25(3)33-22-23-34-32-30(27-12-7-5-8-13-27)16-11-17-31(32)28-14-9-6-10-15-28;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-5-15(3,4)14(17)19-13-8-6-12(7-9-13)18-10-11(2)16;1-4-15(2,3)13-7-5-12-10-14(16)8-6-11(12)9-13;1-4-12(2,3)11(18)23-9-5-7-10(8-6-9)24(19,20)17-25(21,22)13(14,15)16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h5-21,24-25H,4,22-23H2,1-3H3;1-15H;9-10,12-13H,4-7H2,1-3H3;6-9,11,16H,5,10H2,1-4H3;5,7,9,14,16H,4,6,8,10H2,1-3H3;5-8,17H,4H2,1-3H3;5-10H2,1-4H3/q;+1;;;;;/p+1
InChIKeyMCNVGCANVVLBNC-UHFFFAOYSA-O
MW2166.78 g/mol
LogP25.32
Rot. Bonds37

About 2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanium;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[4-(2-hydroxypropoxy)phenyl] 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-ol;triphenylsulfanium

2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanium;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[4-(2-hydroxypropoxy)phenyl] 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-ol;triphenylsulfanium (PubChem CID 159527296) has the molecular formula C123H155F3N2O22S3+2 and a molecular weight of 2166.78 g/mol. Its IUPAC name is 2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanium;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[4-(2-hydroxypropoxy)phenyl] 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-ol;triphenylsulfanium.

Molecular Properties

Compound Name2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanium;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[4-(2-hydroxypropoxy)phenyl] 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-ol;triphenylsulfanium
PubChem CID159527296
Molecular FormulaC123H155F3N2O22S3+2
Molecular Weight2166.78 g/mol
Exact Mass2165.02
IUPAC Name2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanium;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[4-(2-hydroxypropoxy)phenyl] 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-ol;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)Oc1ccc(OCC(C)O)cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[NH2+]S(=O)(=O)C(F)(F)F)cc1.CCC(C)(C)c1ccc2c(c1)CCC(O)C2.CCC(C)c1ccc(OC(C)OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H34O3.C18H15S.C17H21NO6.C15H22O4.C15H22O.C13H16F3NO6S2.C13H24O2/c1-4-24(2)26-18-20-29(21-19-26)35-25(3)33-22-23-34-32-30(27-12-7-5-8-13-27)16-11-17-31(32)28-14-9-6-10-15-28;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-5-15(3,4)14(17)19-13-8-6-12(7-9-13)18-10-11(2)16;1-4-15(2,3)13-7-5-12-10-14(16)8-6-11(12)9-13;1-4-12(2,3)11(18)23-9-5-7-10(8-6-9)24(19,20)17-25(21,22)13(14,15)16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h5-21,24-25H,4,22-23H2,1-3H3;1-15H;9-10,12-13H,4-7H2,1-3H3;6-9,11,16H,5,10H2,1-4H3;5,7,9,14,16H,4,6,8,10H2,1-3H3;5-8,17H,4H2,1-3H3;5-10H2,1-4H3/q;+1;;;;;/p+1
InChIKeyMCNVGCANVVLBNC-UHFFFAOYSA-O
XLogP25.32
TPSA343.86 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds37
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002166.78
LogP ≤ 525.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

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': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanium;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[4-(2-hydroxypropoxy)phenyl] 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-ol;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanium;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[4-(2-hydroxypropoxy)phenyl] 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-ol;triphenylsulfanium?
The IUPAC name of 2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanium;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[4-(2-hydroxypropoxy)phenyl] 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-ol;triphenylsulfanium (CID 159527296) is 2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanium;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[4-(2-hydroxypropoxy)phenyl] 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-ol;triphenylsulfanium.
What is the SMILES notation for 2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanium;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[4-(2-hydroxypropoxy)phenyl] 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-ol;triphenylsulfanium?
The canonical SMILES for 2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanium;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[4-(2-hydroxypropoxy)phenyl] 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-ol;triphenylsulfanium is CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)Oc1ccc(OCC(C)O)cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[NH2+]S(=O)(=O)C(F)(F)F)cc1.CCC(C)(C)c1ccc2c(c1)CCC(O)C2.CCC(C)c1ccc(OC(C)OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanium;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[4-(2-hydroxypropoxy)phenyl] 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-ol;triphenylsulfanium?
The InChIKey is MCNVGCANVVLBNC-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H34O3.C18H15S.C17H21NO6.C15H22O4.C15H22O.C13H16F3NO6S2.C13H24O2/c1-4-24(2)26-18-20-29(21-19-26)35-25(3)33-22-23-34-32-30(27-12-7-5-8-13-27)16-11-17-31(32)28-14-9-6-10-15-28;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-5-15(3,4)14(17)19-13-8-6-12(7-9-13)18-10-11(2)16;1-4-15(2,3)13-7-5-12-10-14(16)8-6-11(12)9-13;1-4-12(2,3)11(18)23-9-5-7-10(8-6-9)24(19,20)17-25(21,22)13(14,15)16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h5-21,24-25H,4,22-23H2,1-3H3;1-15H;9-10,12-13H,4-7H2,1-3H3;6-9,11,16H,5,10H2,1-4H3;5,7,9,14,16H,4,6,8,10H2,1-3H3;5-8,17H,4H2,1-3H3;5-10H2,1-4H3/q;+1;;;;;/p+1.
What are the key properties of 2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanium;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[4-(2-hydroxypropoxy)phenyl] 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-ol;triphenylsulfanium?
2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanium;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[4-(2-hydroxypropoxy)phenyl] 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-ol;triphenylsulfanium has a molecular weight of 2166.78 g/mol, XLogP of 25.32, 37 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanium;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[4-(2-hydroxypropoxy)phenyl] 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-ol;triphenylsulfanium is sourced from PubChem (CID 159527296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).