tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);4-butan-2-ylphenol;bis(1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;tris(1,2-dimethyl-1,2-dihydroacenaphthylene);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);tris(10-phenylphenoxathiin-10-ium)

C219H262F6O32S6 — CID 159044578

About tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);4-butan-2-ylphenol;bis(1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;tris(1,2-dimethyl-1,2-dihydroacenaphthylene);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);tris(10-phenylphenoxathiin-10-ium)

tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);4-butan-2-ylphenol;bis(1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;tris(1,2-dimethyl-1,2-dihydroacenaphthylene);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);tris(10-phenylphenoxathiin-10-ium) (PubChem CID 159044578) has the molecular formula C219H262F6O32S6 and a molecular weight of 3712.86 g/mol. Its IUPAC name is tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);4-butan-2-ylphenol;bis(1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;tris(1,2-dimethyl-1,2-dihydroacenaphthylene);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);tris(10-phenylphenoxathiin-10-ium).

Molecular Properties

• Compound Name: tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);4-butan-2-ylphenol;bis(1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;tris(1,2-dimethyl-1,2-dihydroacenaphthylene);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);tris(10-phenylphenoxathiin-10-ium)
• PubChem CID: 159044578
• Molecular Formula: C219H262F6O32S6
• Molecular Weight: 3712.86 g/mol
• Exact Mass: 3709.71
• IUPAC Name: tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);4-butan-2-ylphenol;bis(1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;tris(1,2-dimethyl-1,2-dihydroacenaphthylene);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);tris(10-phenylphenoxathiin-10-ium)
• SMILES: CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/2C18H26F2O7S.3C18H13OS.3C15H24O.3C14H14.2C12H16O3.C10H14O.C8H14F2O5S/c2*1-3-11(2)14(21)27-17-7-12-4-13(8-17)6-16(5-12,9-17)15(22)26-10-18(19,20)28(23,24)25;3*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;3*1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;2*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;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14/h2*11-13H,3-10H2,1-2H3,(H,23,24,25);3*1-13H;3*8-12H,6-7H2,1-5H3;3*3-10H,1-2H3;2*5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3;4-5H2,1-3H3,(H,12,13,14)/q;;3*+1;;;;;;;;;;/p-3
• InChIKey: JWMLBJYFNFMINR-UHFFFAOYSA-K
• XLogP: 55.82
• TPSA: 471.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 45
• Heavy Atoms: 263
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3712.86
LogP ≤ 5	55.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);4-butan-2-ylphenol;bis(1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;tris(1,2-dimethyl-1,2-dihydroacenaphthylene);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);tris(10-phenylphenoxathiin-10-ium)?

The IUPAC name of tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);4-butan-2-ylphenol;bis(1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;tris(1,2-dimethyl-1,2-dihydroacenaphthylene);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);tris(10-phenylphenoxathiin-10-ium) (CID 159044578) is tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);4-butan-2-ylphenol;bis(1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;tris(1,2-dimethyl-1,2-dihydroacenaphthylene);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);tris(10-phenylphenoxathiin-10-ium).

What is the SMILES notation for tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);4-butan-2-ylphenol;bis(1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;tris(1,2-dimethyl-1,2-dihydroacenaphthylene);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);tris(10-phenylphenoxathiin-10-ium)?

The canonical SMILES for tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);4-butan-2-ylphenol;bis(1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;tris(1,2-dimethyl-1,2-dihydroacenaphthylene);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);tris(10-phenylphenoxathiin-10-ium) is CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);4-butan-2-ylphenol;bis(1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;tris(1,2-dimethyl-1,2-dihydroacenaphthylene);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);tris(10-phenylphenoxathiin-10-ium)?

The InChIKey is JWMLBJYFNFMINR-UHFFFAOYSA-K. The full InChI is InChI=1S/2C18H26F2O7S.3C18H13OS.3C15H24O.3C14H14.2C12H16O3.C10H14O.C8H14F2O5S/c2*1-3-11(2)14(21)27-17-7-12-4-13(8-17)6-16(5-12,9-17)15(22)26-10-18(19,20)28(23,24)25;3*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;3*1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;2*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;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14/h2*11-13H,3-10H2,1-2H3,(H,23,24,25);3*1-13H;3*8-12H,6-7H2,1-5H3;3*3-10H,1-2H3;2*5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3;4-5H2,1-3H3,(H,12,13,14)/q;;3*+1;;;;;;;;;;/p-3.

What are the key properties of tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);4-butan-2-ylphenol;bis(1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;tris(1,2-dimethyl-1,2-dihydroacenaphthylene);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);tris(10-phenylphenoxathiin-10-ium)?

tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);4-butan-2-ylphenol;bis(1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;tris(1,2-dimethyl-1,2-dihydroacenaphthylene);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);tris(10-phenylphenoxathiin-10-ium) has a molecular weight of 3712.86 g/mol, XLogP of 55.82, 45 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);4-butan-2-ylphenol;bis(1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;tris(1,2-dimethyl-1,2-dihydroacenaphthylene);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);tris(10-phenylphenoxathiin-10-ium) is sourced from PubChem (CID 159044578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).