1-butan-2-yl-4-[3-methyl-1-(3-phenoxypropoxy)-2-phenylbutoxy]benzene;3-butan-2-ylphenol;tris(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(8-tricyclo[5.2.1.02,6]decanyloxy)methyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]bicyclo[2.2.1]heptane;1,1,2,2,3,3-hexafluoropropane-1-sulfinate;trifluoro(sulfinatosulfamoyl)methane;triphenylsulfanium

C143H182F12NO17S4- — CID 158975685

IUPAC1-butan-2-yl-4-[3-methyl-1-(3-phenoxypropoxy)-2-phenylbutoxy]benzene;3-butan-2-ylphenol;tris(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(8-tricyclo[5.2.1.02,6]decanyloxy)methyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]bicyclo[2.2.1]heptane;1,1,2,2,3,3-hexafluoropropane-1-sulfinate;trifluoro(sulfinatosulfamoyl)methane;triphenylsulfanium
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OC(OCC(F)(F)F)C23CCC(CC2)C3)cc1.CCC(C)c1ccc(OC(OCCCOc2ccccc2)C(c2ccccc2)C(C)C)cc1.CCC(C)c1cccc(O)c1.O=S([O-])C(F)(F)C(F)(F)C(F)F.O=S([O-])NS(=O)(=O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H44O2.C30H38O3.C20H27F3O2.C18H15S.4C10H14O.C3H2F6O2S.CH2F3NO4S2/c1-3-19(2)23-7-9-25(10-8-23)32-30(31-16-20-11-21(17-31)13-22(12-20)18-31)33-29-15-24-14-28(29)27-6-4-5-26(24)27;1-5-24(4)25-17-19-28(20-18-25)33-30(29(23(2)3)26-13-8-6-9-14-26)32-22-12-21-31-27-15-10-7-11-16-27;1-3-14(2)16-4-6-17(7-5-16)25-18(24-13-20(21,22)23)19-10-8-15(12-19)9-11-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;4-1(5)2(6,7)3(8,9)12(10)11;2-1(3,4)11(8,9)5-10(6)7/h7-10,19-22,24,26-30H,3-6,11-18H2,1-2H3;6-11,13-20,23-24,29-30H,5,12,21-22H2,1-4H3;4-7,14-15,18H,3,8-13H2,1-2H3;1-15H;4*4-8,11H,3H2,1-2H3;1H,(H,10,11);5H,(H,6,7)/q;;;+1;;;;;;/p-2
InChIKeyUDEVJHMEUHNCCE-UHFFFAOYSA-L
MW2543.26 g/mol
LogP38.84
Rot. Bonds43

About 1-butan-2-yl-4-[3-methyl-1-(3-phenoxypropoxy)-2-phenylbutoxy]benzene;3-butan-2-ylphenol;tris(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(8-tricyclo[5.2.1.02,6]decanyloxy)methyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]bicyclo[2.2.1]heptane;1,1,2,2,3,3-hexafluoropropane-1-sulfinate;trifluoro(sulfinatosulfamoyl)methane;triphenylsulfanium

1-butan-2-yl-4-[3-methyl-1-(3-phenoxypropoxy)-2-phenylbutoxy]benzene;3-butan-2-ylphenol;tris(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(8-tricyclo[5.2.1.02,6]decanyloxy)methyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]bicyclo[2.2.1]heptane;1,1,2,2,3,3-hexafluoropropane-1-sulfinate;trifluoro(sulfinatosulfamoyl)methane;triphenylsulfanium (PubChem CID 158975685) has the molecular formula C143H182F12NO17S4- and a molecular weight of 2543.26 g/mol. Its IUPAC name is 1-butan-2-yl-4-[3-methyl-1-(3-phenoxypropoxy)-2-phenylbutoxy]benzene;3-butan-2-ylphenol;tris(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(8-tricyclo[5.2.1.02,6]decanyloxy)methyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]bicyclo[2.2.1]heptane;1,1,2,2,3,3-hexafluoropropane-1-sulfinate;trifluoro(sulfinatosulfamoyl)methane;triphenylsulfanium.

Molecular Properties

Compound Name1-butan-2-yl-4-[3-methyl-1-(3-phenoxypropoxy)-2-phenylbutoxy]benzene;3-butan-2-ylphenol;tris(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(8-tricyclo[5.2.1.02,6]decanyloxy)methyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]bicyclo[2.2.1]heptane;1,1,2,2,3,3-hexafluoropropane-1-sulfinate;trifluoro(sulfinatosulfamoyl)methane;triphenylsulfanium
PubChem CID158975685
Molecular FormulaC143H182F12NO17S4-
Molecular Weight2543.26 g/mol
Exact Mass2541.21
IUPAC Name1-butan-2-yl-4-[3-methyl-1-(3-phenoxypropoxy)-2-phenylbutoxy]benzene;3-butan-2-ylphenol;tris(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(8-tricyclo[5.2.1.02,6]decanyloxy)methyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]bicyclo[2.2.1]heptane;1,1,2,2,3,3-hexafluoropropane-1-sulfinate;trifluoro(sulfinatosulfamoyl)methane;triphenylsulfanium
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OC(OCC(F)(F)F)C23CCC(CC2)C3)cc1.CCC(C)c1ccc(OC(OCCCOc2ccccc2)C(c2ccccc2)C(C)C)cc1.CCC(C)c1cccc(O)c1.O=S([O-])C(F)(F)C(F)(F)C(F)F.O=S([O-])NS(=O)(=O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H44O2.C30H38O3.C20H27F3O2.C18H15S.4C10H14O.C3H2F6O2S.CH2F3NO4S2/c1-3-19(2)23-7-9-25(10-8-23)32-30(31-16-20-11-21(17-31)13-22(12-20)18-31)33-29-15-24-14-28(29)27-6-4-5-26(24)27;1-5-24(4)25-17-19-28(20-18-25)33-30(29(23(2)3)26-13-8-6-9-14-26)32-22-12-21-31-27-15-10-7-11-16-27;1-3-14(2)16-4-6-17(7-5-16)25-18(24-13-20(21,22)23)19-10-8-15(12-19)9-11-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;4-1(5)2(6,7)3(8,9)12(10)11;2-1(3,4)11(8,9)5-10(6)7/h7-10,19-22,24,26-30H,3-6,11-18H2,1-2H3;6-11,13-20,23-24,29-30H,5,12,21-22H2,1-4H3;4-7,14-15,18H,3,8-13H2,1-2H3;1-15H;4*4-8,11H,3H2,1-2H3;1H,(H,10,11);5H,(H,6,7)/q;;;+1;;;;;;/p-2
InChIKeyUDEVJHMEUHNCCE-UHFFFAOYSA-L
XLogP38.84
TPSA271.96 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds43
Heavy Atoms177
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002543.26
LogP ≤ 538.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-[3-methyl-1-(3-phenoxypropoxy)-2-phenylbutoxy]benzene;3-butan-2-ylphenol;tris(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(8-tricyclo[5.2.1.02,6]decanyloxy)methyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]bicyclo[2.2.1]heptane;1,1,2,2,3,3-hexafluoropropane-1-sulfinate;trifluoro(sulfinatosulfamoyl)methane;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[3-methyl-1-(3-phenoxypropoxy)-2-phenylbutoxy]benzene;3-butan-2-ylphenol;tris(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(8-tricyclo[5.2.1.02,6]decanyloxy)methyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]bicyclo[2.2.1]heptane;1,1,2,2,3,3-hexafluoropropane-1-sulfinate;trifluoro(sulfinatosulfamoyl)methane;triphenylsulfanium?
The IUPAC name of 1-butan-2-yl-4-[3-methyl-1-(3-phenoxypropoxy)-2-phenylbutoxy]benzene;3-butan-2-ylphenol;tris(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(8-tricyclo[5.2.1.02,6]decanyloxy)methyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]bicyclo[2.2.1]heptane;1,1,2,2,3,3-hexafluoropropane-1-sulfinate;trifluoro(sulfinatosulfamoyl)methane;triphenylsulfanium (CID 158975685) is 1-butan-2-yl-4-[3-methyl-1-(3-phenoxypropoxy)-2-phenylbutoxy]benzene;3-butan-2-ylphenol;tris(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(8-tricyclo[5.2.1.02,6]decanyloxy)methyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]bicyclo[2.2.1]heptane;1,1,2,2,3,3-hexafluoropropane-1-sulfinate;trifluoro(sulfinatosulfamoyl)methane;triphenylsulfanium.
What is the SMILES notation for 1-butan-2-yl-4-[3-methyl-1-(3-phenoxypropoxy)-2-phenylbutoxy]benzene;3-butan-2-ylphenol;tris(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(8-tricyclo[5.2.1.02,6]decanyloxy)methyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]bicyclo[2.2.1]heptane;1,1,2,2,3,3-hexafluoropropane-1-sulfinate;trifluoro(sulfinatosulfamoyl)methane;triphenylsulfanium?
The canonical SMILES for 1-butan-2-yl-4-[3-methyl-1-(3-phenoxypropoxy)-2-phenylbutoxy]benzene;3-butan-2-ylphenol;tris(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(8-tricyclo[5.2.1.02,6]decanyloxy)methyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]bicyclo[2.2.1]heptane;1,1,2,2,3,3-hexafluoropropane-1-sulfinate;trifluoro(sulfinatosulfamoyl)methane;triphenylsulfanium is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OC(OCC(F)(F)F)C23CCC(CC2)C3)cc1.CCC(C)c1ccc(OC(OCCCOc2ccccc2)C(c2ccccc2)C(C)C)cc1.CCC(C)c1cccc(O)c1.O=S([O-])C(F)(F)C(F)(F)C(F)F.O=S([O-])NS(=O)(=O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-butan-2-yl-4-[3-methyl-1-(3-phenoxypropoxy)-2-phenylbutoxy]benzene;3-butan-2-ylphenol;tris(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(8-tricyclo[5.2.1.02,6]decanyloxy)methyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]bicyclo[2.2.1]heptane;1,1,2,2,3,3-hexafluoropropane-1-sulfinate;trifluoro(sulfinatosulfamoyl)methane;triphenylsulfanium?
The InChIKey is UDEVJHMEUHNCCE-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H44O2.C30H38O3.C20H27F3O2.C18H15S.4C10H14O.C3H2F6O2S.CH2F3NO4S2/c1-3-19(2)23-7-9-25(10-8-23)32-30(31-16-20-11-21(17-31)13-22(12-20)18-31)33-29-15-24-14-28(29)27-6-4-5-26(24)27;1-5-24(4)25-17-19-28(20-18-25)33-30(29(23(2)3)26-13-8-6-9-14-26)32-22-12-21-31-27-15-10-7-11-16-27;1-3-14(2)16-4-6-17(7-5-16)25-18(24-13-20(21,22)23)19-10-8-15(12-19)9-11-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;4-1(5)2(6,7)3(8,9)12(10)11;2-1(3,4)11(8,9)5-10(6)7/h7-10,19-22,24,26-30H,3-6,11-18H2,1-2H3;6-11,13-20,23-24,29-30H,5,12,21-22H2,1-4H3;4-7,14-15,18H,3,8-13H2,1-2H3;1-15H;4*4-8,11H,3H2,1-2H3;1H,(H,10,11);5H,(H,6,7)/q;;;+1;;;;;;/p-2.
What are the key properties of 1-butan-2-yl-4-[3-methyl-1-(3-phenoxypropoxy)-2-phenylbutoxy]benzene;3-butan-2-ylphenol;tris(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(8-tricyclo[5.2.1.02,6]decanyloxy)methyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]bicyclo[2.2.1]heptane;1,1,2,2,3,3-hexafluoropropane-1-sulfinate;trifluoro(sulfinatosulfamoyl)methane;triphenylsulfanium?
1-butan-2-yl-4-[3-methyl-1-(3-phenoxypropoxy)-2-phenylbutoxy]benzene;3-butan-2-ylphenol;tris(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(8-tricyclo[5.2.1.02,6]decanyloxy)methyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]bicyclo[2.2.1]heptane;1,1,2,2,3,3-hexafluoropropane-1-sulfinate;trifluoro(sulfinatosulfamoyl)methane;triphenylsulfanium has a molecular weight of 2543.26 g/mol, XLogP of 38.84, 43 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[3-methyl-1-(3-phenoxypropoxy)-2-phenylbutoxy]benzene;3-butan-2-ylphenol;tris(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(8-tricyclo[5.2.1.02,6]decanyloxy)methyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]bicyclo[2.2.1]heptane;1,1,2,2,3,3-hexafluoropropane-1-sulfinate;trifluoro(sulfinatosulfamoyl)methane;triphenylsulfanium is sourced from PubChem (CID 158975685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).