5-[4-(2-adamantyloxymethoxy)-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

C85H87O6S3+3 — CID 160872936

IUPAC5-[4-(2-adamantyloxymethoxy)-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
SMILESCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCOC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C33H35O3S.C31H33O2S.C21H19OS/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;1-14-12-16(13-15(2)21(14)22-3)23-19-10-6-4-8-17(19)18-9-5-7-11-20(18)23/h4-13,22-25H,14-19H2,1-3H3;3-12,21-24,31H,13-18H2,1-2H3;4-13H,1-3H3/q3*+1
InChIKeySLZOUHAIENFJFL-UHFFFAOYSA-N
MW1300.83 g/mol
LogP23.37
Rot. Bonds12

About 5-[4-(2-adamantyloxymethoxy)-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-[4-(2-adamantyloxymethoxy)-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 (PubChem CID 160872936) has the molecular formula C85H87O6S3+3 and a molecular weight of 1300.83 g/mol. Its IUPAC name is 5-[4-(2-adamantyloxymethoxy)-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.

Molecular Properties

Compound Name5-[4-(2-adamantyloxymethoxy)-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
PubChem CID160872936
Molecular FormulaC85H87O6S3+3
Molecular Weight1300.83 g/mol
Exact Mass1299.56
IUPAC Name5-[4-(2-adamantyloxymethoxy)-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
SMILESCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCOC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C33H35O3S.C31H33O2S.C21H19OS/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;1-14-12-16(13-15(2)21(14)22-3)23-19-10-6-4-8-17(19)18-9-5-7-11-20(18)23/h4-13,22-25H,14-19H2,1-3H3;3-12,21-24,31H,13-18H2,1-2H3;4-13H,1-3H3/q3*+1
InChIKeySLZOUHAIENFJFL-UHFFFAOYSA-N
XLogP23.37
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001300.83
LogP ≤ 523.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-methoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate with MolForge

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Related Compounds

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
(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate
CID 147651636
5-[4-[2-(2-adamantyloxy)ethyl]-3,5-dimethylphenyl]dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 160633901
(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282804
(4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 59349837
(8-methyl-8-tetracyclo[3.3.1.01,3.07,9]nonanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 163667065
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
(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 86712459
4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate
CID 131747243
[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium
CID 160665868
[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 162087696
cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 59289700

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-adamantyloxymethoxy)-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?
The IUPAC name of 5-[4-(2-adamantyloxymethoxy)-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 (CID 160872936) is 5-[4-(2-adamantyloxymethoxy)-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.
What is the SMILES notation for 5-[4-(2-adamantyloxymethoxy)-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?
The canonical SMILES for 5-[4-(2-adamantyloxymethoxy)-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 is COc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCOC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 5-[4-(2-adamantyloxymethoxy)-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?
The InChIKey is SLZOUHAIENFJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35O3S.C31H33O2S.C21H19OS/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;1-14-12-16(13-15(2)21(14)22-3)23-19-10-6-4-8-17(19)18-9-5-7-11-20(18)23/h4-13,22-25H,14-19H2,1-3H3;3-12,21-24,31H,13-18H2,1-2H3;4-13H,1-3H3/q3*+1.
What are the key properties of 5-[4-(2-adamantyloxymethoxy)-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-[4-(2-adamantyloxymethoxy)-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 has a molecular weight of 1300.83 g/mol, XLogP of 23.37, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-adamantyloxymethoxy)-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 is sourced from PubChem (CID 160872936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).