5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium

C101H91F5O5S4+4 — CID 158704757

IUPAC5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
SMILESCc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCOC1C2CC3CC(C2)CC1C3.FC(F)(F)c1cccc(-[s+]2c3ccccc3c3ccccc32)c1.Fc1cc(F)cc(-[s+]2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C33H35O3S.C31H33O2S.C19H12F3S.C18H11F2S/c1-20-12-26(37-29-10-6-4-8-27(29)28-9-5-7-11-30(28)37)13-21(2)32(20)35-19-31(34)36-33(3)24-15-22-14-23(17-24)18-25(33)16-22;1-19-11-25(34-28-9-5-3-7-26(28)27-8-4-6-10-29(27)34)12-20(2)30(19)32-18-33-31-23-14-21-13-22(16-23)17-24(31)15-21;20-19(21,22)13-6-5-7-14(12-13)23-17-10-3-1-8-15(17)16-9-2-4-11-18(16)23;19-12-9-13(20)11-14(10-12)21-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21/h4-13,22-25H,14-19H2,1-3H3;3-12,21-24,31H,13-18H2,1-2H3;1-12H;1-11H/q4*+1
InChIKeyIHZARPOZMCAXAZ-UHFFFAOYSA-N
MW1608.09 g/mol
LogP29.77
Rot. Bonds12

About 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium

5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium (PubChem CID 158704757) has the molecular formula C101H91F5O5S4+4 and a molecular weight of 1608.09 g/mol. Its IUPAC name is 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium.

Molecular Properties

Compound Name5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
PubChem CID158704757
Molecular FormulaC101H91F5O5S4+4
Molecular Weight1608.09 g/mol
Exact Mass1606.56
IUPAC Name5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
SMILESCc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCOC1C2CC3CC(C2)CC1C3.FC(F)(F)c1cccc(-[s+]2c3ccccc3c3ccccc32)c1.Fc1cc(F)cc(-[s+]2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C33H35O3S.C31H33O2S.C19H12F3S.C18H11F2S/c1-20-12-26(37-29-10-6-4-8-27(29)28-9-5-7-11-30(28)37)13-21(2)32(20)35-19-31(34)36-33(3)24-15-22-14-23(17-24)18-25(33)16-22;1-19-11-25(34-28-9-5-3-7-26(28)27-8-4-6-10-29(27)34)12-20(2)30(19)32-18-33-31-23-14-21-13-22(16-23)17-24(31)15-21;20-19(21,22)13-6-5-7-14(12-13)23-17-10-3-1-8-15(17)16-9-2-4-11-18(16)23;19-12-9-13(20)11-14(10-12)21-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21/h4-13,22-25H,14-19H2,1-3H3;3-12,21-24,31H,13-18H2,1-2H3;1-12H;1-11H/q4*+1
InChIKeyIHZARPOZMCAXAZ-UHFFFAOYSA-N
XLogP29.77
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001608.09
LogP ≤ 529.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium with MolForge

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Related Compounds

2-Adamantyl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;4-(1,4-oxathian-4-ium-4-yl)phenol;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
CID 157123833
4-Dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;5-(4-methoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium
CID 157227574
5-[4-[2-(2-Adamantyloxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
CID 157283911
Bis(3,5-difluorophenyl)-phenylsulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]acetyl]oxyphenyl]-diphenylsulfanium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium
CID 157451993
5-(3,5-Difluorophenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
CID 157716446
5-[4-(2-Adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;5-(4-methoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-phenyldibenzothiophen-5-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 157813243
2,2-Difluoropropyl 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 157989723
5-(4-Tert-butylphenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;3-methyl-5-(trifluoromethyl)phenol;tris(5-phenyldibenzothiophen-5-ium);tris(2,3,4,6-tetrafluoro-5-methylphenol);2,3,6-trifluoro-5-methylphenol
CID 158065440
2-Adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
CID 158256634
5-[4-(2-Adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1-phenyl-1-benzothiophen-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158652372
[4-(2-Acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
CID 158719409
Dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;tributylsulfanium
CID 158727076

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium?
The IUPAC name of 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium (CID 158704757) is 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium.
What is the SMILES notation for 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium?
The canonical SMILES for 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium is Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCOC1C2CC3CC(C2)CC1C3.FC(F)(F)c1cccc(-[s+]2c3ccccc3c3ccccc32)c1.Fc1cc(F)cc(-[s+]2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium?
The InChIKey is IHZARPOZMCAXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35O3S.C31H33O2S.C19H12F3S.C18H11F2S/c1-20-12-26(37-29-10-6-4-8-27(29)28-9-5-7-11-30(28)37)13-21(2)32(20)35-19-31(34)36-33(3)24-15-22-14-23(17-24)18-25(33)16-22;1-19-11-25(34-28-9-5-3-7-26(28)27-8-4-6-10-29(27)34)12-20(2)30(19)32-18-33-31-23-14-21-13-22(16-23)17-24(31)15-21;20-19(21,22)13-6-5-7-14(12-13)23-17-10-3-1-8-15(17)16-9-2-4-11-18(16)23;19-12-9-13(20)11-14(10-12)21-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21/h4-13,22-25H,14-19H2,1-3H3;3-12,21-24,31H,13-18H2,1-2H3;1-12H;1-11H/q4*+1.
What are the key properties of 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium?
5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium has a molecular weight of 1608.09 g/mol, XLogP of 29.77, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium is sourced from PubChem (CID 158704757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).