tert-butylbenzene;(4-tert-butylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-carboxyphenolate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,6-dimethylphenol;diphenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium;1,3,5-triiodo-2-phenoxybenzene

C123H121F10I3O18S3 — CID 164960854

IUPACtert-butylbenzene;(4-tert-butylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-carboxyphenolate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,6-dimethylphenol;diphenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium;1,3,5-triiodo-2-phenoxybenzene
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(=O)OCC(F)(F)F)cc2)cc1.CC(C)(C)c1ccccc1.CC(C)C(O)C(F)(F)C(=O)[O-].COC(=O)c1ccc([S+](c2ccccc2)c2cc(C)c(O)c(C)c2)cc1.Cc1cccc(C)c1O.Ic1cc(I)c(Oc2ccccc2)c(I)c1.O=C(O)c1ccccc1[O-].O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H24F3O2S.C22H20O3S.C21H16F3O2S.C12H16F2O3.C12H7I3O.C10H14.C8H10O.C7H6O3.C6H10F2O3/c1-24(2,3)19-11-15-22(16-12-19)31(20-7-5-4-6-8-20)21-13-9-18(10-14-21)23(29)30-17-25(26,27)28;1-15-13-20(14-16(2)21(15)23)26(18-7-5-4-6-8-18)19-11-9-17(10-12-19)22(24)25-3;22-21(23,24)15-26-20(25)18-13-7-8-14-19(18)27(16-9-3-1-4-10-16)17-11-5-2-6-12-17;13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6;13-8-6-10(14)12(11(15)7-8)16-9-4-2-1-3-5-9;1-10(2,3)9-7-5-4-6-8-9;1-6-4-3-5-7(2)8(6)9;8-6-4-2-1-3-5(6)7(9)10;1-3(2)4(9)6(7,8)5(10)11/h4-16H,17H2,1-3H3;4-14H,1-3H3;1-14H,15H2;6-9,17H,1-5H2,(H,15,16);1-7H;4-8H,1-3H3;3-5,9H,1-2H3;1-4,8H,(H,9,10);3-4,9H,1-2H3,(H,10,11)/q+1;;+1;;;;;;/p-2
InChIKeyBUXGPDMDAMUHNL-UHFFFAOYSA-L
MW2554.20 g/mol
LogP27.88
Rot. Bonds22

About tert-butylbenzene;(4-tert-butylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-carboxyphenolate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,6-dimethylphenol;diphenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium;1,3,5-triiodo-2-phenoxybenzene

tert-butylbenzene;(4-tert-butylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-carboxyphenolate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,6-dimethylphenol;diphenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium;1,3,5-triiodo-2-phenoxybenzene (PubChem CID 164960854) has the molecular formula C123H121F10I3O18S3 and a molecular weight of 2554.20 g/mol. Its IUPAC name is tert-butylbenzene;(4-tert-butylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-carboxyphenolate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,6-dimethylphenol;diphenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium;1,3,5-triiodo-2-phenoxybenzene.

Molecular Properties

Compound Nametert-butylbenzene;(4-tert-butylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-carboxyphenolate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,6-dimethylphenol;diphenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium;1,3,5-triiodo-2-phenoxybenzene
PubChem CID164960854
Molecular FormulaC123H121F10I3O18S3
Molecular Weight2554.20 g/mol
Exact Mass2552.47
IUPAC Nametert-butylbenzene;(4-tert-butylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-carboxyphenolate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,6-dimethylphenol;diphenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium;1,3,5-triiodo-2-phenoxybenzene
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(=O)OCC(F)(F)F)cc2)cc1.CC(C)(C)c1ccccc1.CC(C)C(O)C(F)(F)C(=O)[O-].COC(=O)c1ccc([S+](c2ccccc2)c2cc(C)c(O)c(C)c2)cc1.Cc1cccc(C)c1O.Ic1cc(I)c(Oc2ccccc2)c(I)c1.O=C(O)c1ccccc1[O-].O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H24F3O2S.C22H20O3S.C21H16F3O2S.C12H16F2O3.C12H7I3O.C10H14.C8H10O.C7H6O3.C6H10F2O3/c1-24(2,3)19-11-15-22(16-12-19)31(20-7-5-4-6-8-20)21-13-9-18(10-14-21)23(29)30-17-25(26,27)28;1-15-13-20(14-16(2)21(15)23)26(18-7-5-4-6-8-18)19-11-9-17(10-12-19)22(24)25-3;22-21(23,24)15-26-20(25)18-13-7-8-14-19(18)27(16-9-3-1-4-10-16)17-11-5-2-6-12-17;13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6;13-8-6-10(14)12(11(15)7-8)16-9-4-2-1-3-5-9;1-10(2,3)9-7-5-4-6-8-9;1-6-4-3-5-7(2)8(6)9;8-6-4-2-1-3-5(6)7(9)10;1-3(2)4(9)6(7,8)5(10)11/h4-16H,17H2,1-3H3;4-14H,1-3H3;1-14H,15H2;6-9,17H,1-5H2,(H,15,16);1-7H;4-8H,1-3H3;3-5,9H,1-2H3;1-4,8H,(H,9,10);3-4,9H,1-2H3,(H,10,11)/q+1;;+1;;;;;;/p-2
InChIKeyBUXGPDMDAMUHNL-UHFFFAOYSA-L
XLogP27.88
TPSA309.67 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002554.20
LogP ≤ 527.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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

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Related Compounds

[2,6-Ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate
CID 89023117
[2,6-Ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(2,4-difluorophenyl)benzoate
CID 89023118
5-[2-[3-Carboxy-4-(2-methylbutan-2-yloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(4-prop-1-en-2-ylphenyl)sulfonylphenoxy]benzoic acid
CID 130400567
1-Anthracen-2-ylethyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;methyl 5-butan-2-yl-2-hydroxybenzoate;triphenylsulfanium
CID 159202589
(4-Tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
CID 159750344
(4-Tert-butylphenyl)-diphenylsulfanium;2-(2-carboxy-4,6-diiodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(5-hydroxy-2-iodophenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
CID 160605788
[4-(Adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;tris(2-carboxy-3-hydroxyphenolate);2-carboxyphenolate;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;tris(3,5-difluorophenyl)sulfanium
CID 165057476
Bis(2-carboxy-5-fluorophenolate);bis(4-fluorobenzoate);bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium)
CID 165096153
(4-Acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium
CID 165097473
Diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate;4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl 2,3,6-triiodobenzoate
CID 167657543
Diphenyl-[4-[2-(2,3,4,6-tetraiodophenoxy)ethoxy]phenyl]sulfanium;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,6-triiodobenzoate;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate
CID 167687080
Benzyl 2-hydroxy-5-[4-[1-(4-hydroxy-3,5-diiodophenyl)-1-(4-hydroxy-3-iodo-5-methylphenyl)ethyl]phenyl]sulfanyl-3-iodobenzoate
CID 132083292

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;(4-tert-butylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-carboxyphenolate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,6-dimethylphenol;diphenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium;1,3,5-triiodo-2-phenoxybenzene?
The IUPAC name of tert-butylbenzene;(4-tert-butylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-carboxyphenolate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,6-dimethylphenol;diphenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium;1,3,5-triiodo-2-phenoxybenzene (CID 164960854) is tert-butylbenzene;(4-tert-butylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-carboxyphenolate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,6-dimethylphenol;diphenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium;1,3,5-triiodo-2-phenoxybenzene.
What is the SMILES notation for tert-butylbenzene;(4-tert-butylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-carboxyphenolate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,6-dimethylphenol;diphenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium;1,3,5-triiodo-2-phenoxybenzene?
The canonical SMILES for tert-butylbenzene;(4-tert-butylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-carboxyphenolate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,6-dimethylphenol;diphenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium;1,3,5-triiodo-2-phenoxybenzene is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(=O)OCC(F)(F)F)cc2)cc1.CC(C)(C)c1ccccc1.CC(C)C(O)C(F)(F)C(=O)[O-].COC(=O)c1ccc([S+](c2ccccc2)c2cc(C)c(O)c(C)c2)cc1.Cc1cccc(C)c1O.Ic1cc(I)c(Oc2ccccc2)c(I)c1.O=C(O)c1ccccc1[O-].O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.
What is the InChIKey of tert-butylbenzene;(4-tert-butylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-carboxyphenolate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,6-dimethylphenol;diphenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium;1,3,5-triiodo-2-phenoxybenzene?
The InChIKey is BUXGPDMDAMUHNL-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H24F3O2S.C22H20O3S.C21H16F3O2S.C12H16F2O3.C12H7I3O.C10H14.C8H10O.C7H6O3.C6H10F2O3/c1-24(2,3)19-11-15-22(16-12-19)31(20-7-5-4-6-8-20)21-13-9-18(10-14-21)23(29)30-17-25(26,27)28;1-15-13-20(14-16(2)21(15)23)26(18-7-5-4-6-8-18)19-11-9-17(10-12-19)22(24)25-3;22-21(23,24)15-26-20(25)18-13-7-8-14-19(18)27(16-9-3-1-4-10-16)17-11-5-2-6-12-17;13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6;13-8-6-10(14)12(11(15)7-8)16-9-4-2-1-3-5-9;1-10(2,3)9-7-5-4-6-8-9;1-6-4-3-5-7(2)8(6)9;8-6-4-2-1-3-5(6)7(9)10;1-3(2)4(9)6(7,8)5(10)11/h4-16H,17H2,1-3H3;4-14H,1-3H3;1-14H,15H2;6-9,17H,1-5H2,(H,15,16);1-7H;4-8H,1-3H3;3-5,9H,1-2H3;1-4,8H,(H,9,10);3-4,9H,1-2H3,(H,10,11)/q+1;;+1;;;;;;/p-2.
What are the key properties of tert-butylbenzene;(4-tert-butylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-carboxyphenolate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,6-dimethylphenol;diphenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium;1,3,5-triiodo-2-phenoxybenzene?
tert-butylbenzene;(4-tert-butylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-carboxyphenolate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,6-dimethylphenol;diphenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium;1,3,5-triiodo-2-phenoxybenzene has a molecular weight of 2554.20 g/mol, XLogP of 27.88, 22 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;(4-tert-butylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-carboxyphenolate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,6-dimethylphenol;diphenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium;1,3,5-triiodo-2-phenoxybenzene is sourced from PubChem (CID 164960854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).