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

C124H120F3O7S5+5 — CID 158652372

IUPAC5-[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
SMILESCCCCCCOc1c(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.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.c1ccc(-[s+]2ccc3ccccc32)cc1
InChIInChI=1S/C33H35O3S.C31H33O2S.C26H29OS.C20H12F3OS.C14H11S/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;1-4-5-6-11-16-27-26-19(2)17-21(18-20(26)3)28-24-14-9-7-12-22(24)23-13-8-10-15-25(23)28;21-20(22,23)13-10-11-18-16(12-13)19(24)15-8-4-5-9-17(15)25(18)14-6-2-1-3-7-14;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h4-13,22-25H,14-19H2,1-3H3;3-12,21-24,31H,13-18H2,1-2H3;7-10,12-15,17-18H,4-6,11,16H2,1-3H3;1-12H;1-11H/q5*+1
InChIKeyIBSDIDVIYBIVOG-UHFFFAOYSA-N
MW1939.65 g/mol
LogP36.01
Rot. Bonds19

About 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

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 (PubChem CID 158652372) has the molecular formula C124H120F3O7S5+5 and a molecular weight of 1939.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID158652372
Molecular FormulaC124H120F3O7S5+5
Molecular Weight1939.65 g/mol
Exact Mass1937.76
IUPAC Name5-[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
SMILESCCCCCCOc1c(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.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.c1ccc(-[s+]2ccc3ccccc32)cc1
InChIInChI=1S/C33H35O3S.C31H33O2S.C26H29OS.C20H12F3OS.C14H11S/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;1-4-5-6-11-16-27-26-19(2)17-21(18-20(26)3)28-24-14-9-7-12-22(24)23-13-8-10-15-25(23)28;21-20(22,23)13-10-11-18-16(12-13)19(24)15-8-4-5-9-17(15)25(18)14-6-2-1-3-7-14;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h4-13,22-25H,14-19H2,1-3H3;3-12,21-24,31H,13-18H2,1-2H3;7-10,12-15,17-18H,4-6,11,16H2,1-3H3;1-12H;1-11H/q5*+1
InChIKeyIBSDIDVIYBIVOG-UHFFFAOYSA-N
XLogP36.01
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms139
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001939.65
LogP ≤ 536.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
5-[4-(2-Adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;1-(4-tert-butylphenyl)-2,3-dihydro-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 157518008
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
5-[4-[2-(2-Adamantyloxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium;1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 157943685
5-[4-(2-Adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;(4-tert-butylphenyl)-dinaphthalen-2-ylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;(4-cyclopentylsulfonylphenyl)-diphenylsulfanium;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;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;1-phenyl-1-benzothiophen-1-ium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;trinaphthalen-2-ylsulfanium
CID 158014632
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158055082
5-[4-(2-Adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158065447
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;5-phenyldibenzothiophen-5-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158287507
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158644253
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;1-phenyl-1-benzothiophen-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158645461
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCOc1c(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.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.c1ccc(-[s+]2ccc3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is IBSDIDVIYBIVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35O3S.C31H33O2S.C26H29OS.C20H12F3OS.C14H11S/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;1-4-5-6-11-16-27-26-19(2)17-21(18-20(26)3)28-24-14-9-7-12-22(24)23-13-8-10-15-25(23)28;21-20(22,23)13-10-11-18-16(12-13)19(24)15-8-4-5-9-17(15)25(18)14-6-2-1-3-7-14;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h4-13,22-25H,14-19H2,1-3H3;3-12,21-24,31H,13-18H2,1-2H3;7-10,12-15,17-18H,4-6,11,16H2,1-3H3;1-12H;1-11H/q5*+1.
What are the key properties of 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?
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 has a molecular weight of 1939.65 g/mol, XLogP of 36.01, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158652372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).