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

C145H119F18O8S5+5 — CID 158065440

IUPAC5-(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
SMILESCC(C)(C)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.Cc1c(F)c(O)c(F)c(F)c1F.Cc1c(F)c(O)c(F)c(F)c1F.Cc1c(F)c(O)c(F)c(F)c1F.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1cc(F)c(F)c(O)c1F.Cc1cc(O)cc(C(F)(F)F)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C33H35O3S.C22H21S.3C18H13S.C8H7F3O.3C7H4F4O.C7H5F3O/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;1-22(2,3)16-12-14-17(15-13-16)23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23;3*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-2-6(8(9,10)11)4-7(12)3-5;3*1-2-3(8)5(10)6(11)7(12)4(2)9;1-3-2-4(8)6(10)7(11)5(3)9/h4-13,22-25H,14-19H2,1-3H3;4-15H,1-3H3;3*1-13H;2-4,12H,1H3;3*12H,1H3;2,11H,1H3/q5*+1;;;;;
InChIKeyFLDXYQIPCHDYCC-UHFFFAOYSA-N
MW2491.84 g/mol
LogP44.32
Rot. Bonds9

About 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

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 (PubChem CID 158065440) has the molecular formula C145H119F18O8S5+5 and a molecular weight of 2491.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID158065440
Molecular FormulaC145H119F18O8S5+5
Molecular Weight2491.84 g/mol
Exact Mass2489.72
IUPAC Name5-(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
SMILESCC(C)(C)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.Cc1c(F)c(O)c(F)c(F)c1F.Cc1c(F)c(O)c(F)c(F)c1F.Cc1c(F)c(O)c(F)c(F)c1F.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1cc(F)c(F)c(O)c1F.Cc1cc(O)cc(C(F)(F)F)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C33H35O3S.C22H21S.3C18H13S.C8H7F3O.3C7H4F4O.C7H5F3O/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;1-22(2,3)16-12-14-17(15-13-16)23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23;3*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-2-6(8(9,10)11)4-7(12)3-5;3*1-2-3(8)5(10)6(11)7(12)4(2)9;1-3-2-4(8)6(10)7(11)5(3)9/h4-13,22-25H,14-19H2,1-3H3;4-15H,1-3H3;3*1-13H;2-4,12H,1H3;3*12H,1H3;2,11H,1H3/q5*+1;;;;;
InChIKeyFLDXYQIPCHDYCC-UHFFFAOYSA-N
XLogP44.32
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms176
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002491.84
LogP ≤ 544.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.Cc1c(F)c(O)c(F)c(F)c1F.Cc1c(F)c(O)c(F)c(F)c1F.Cc1c(F)c(O)c(F)c(F)c1F.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1cc(F)c(F)c(O)c1F.Cc1cc(O)cc(C(F)(F)F)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is FLDXYQIPCHDYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35O3S.C22H21S.3C18H13S.C8H7F3O.3C7H4F4O.C7H5F3O/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;1-22(2,3)16-12-14-17(15-13-16)23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23;3*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-2-6(8(9,10)11)4-7(12)3-5;3*1-2-3(8)5(10)6(11)7(12)4(2)9;1-3-2-4(8)6(10)7(11)5(3)9/h4-13,22-25H,14-19H2,1-3H3;4-15H,1-3H3;3*1-13H;2-4,12H,1H3;3*12H,1H3;2,11H,1H3/q5*+1;;;;;.
What are the key properties of 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?
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 has a molecular weight of 2491.84 g/mol, XLogP of 44.32, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158065440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).