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

C101H88F3O4S5+5 — CID 158645461

IUPAC4-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
SMILESCCCCCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.COc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1O.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.c1ccc(-[s+]2ccc3ccccc32)cc1
InChIInChI=1S/C26H29OS.C21H19OS.C20H12F3OS.C20H16OS.C14H11S/c1-4-5-6-11-16-27-26-19(2)17-21(18-20(26)3)28-24-14-9-7-12-22(24)23-13-8-10-15-25(23)28;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;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;1-13-11-15(12-14(2)20(13)21)22-18-9-5-3-7-16(18)17-8-4-6-10-19(17)22;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h7-10,12-15,17-18H,4-6,11,16H2,1-3H3;4-13H,1-3H3;1-12H;3-12H,1-2H3;1-11H/q3*+1;;+1/p+1
InChIKeyIAXGDZQBLQHQCJ-UHFFFAOYSA-O
MW1583.14 g/mol
LogP31.41
Rot. Bonds12

About 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

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 (PubChem CID 158645461) has the molecular formula C101H88F3O4S5+5 and a molecular weight of 1583.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID158645461
Molecular FormulaC101H88F3O4S5+5
Molecular Weight1583.14 g/mol
Exact Mass1581.52
IUPAC Name4-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
SMILESCCCCCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.COc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1O.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.c1ccc(-[s+]2ccc3ccccc32)cc1
InChIInChI=1S/C26H29OS.C21H19OS.C20H12F3OS.C20H16OS.C14H11S/c1-4-5-6-11-16-27-26-19(2)17-21(18-20(26)3)28-24-14-9-7-12-22(24)23-13-8-10-15-25(23)28;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;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;1-13-11-15(12-14(2)20(13)21)22-18-9-5-3-7-16(18)17-8-4-6-10-19(17)22;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h7-10,12-15,17-18H,4-6,11,16H2,1-3H3;4-13H,1-3H3;1-12H;3-12H,1-2H3;1-11H/q3*+1;;+1/p+1
InChIKeyIAXGDZQBLQHQCJ-UHFFFAOYSA-O
XLogP31.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001583.14
LogP ≤ 531.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Analyze 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 with MolForge

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Related Compounds

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
4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium
CID 158021344
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
bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenylthioxanthen-10-ium-9-one;tributylsulfanium;trimethylsulfanium
CID 163815075
acetic acid;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);acetate;bromide
CID 162241735
12-hexoxy-10-methylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-11-ol
CID 175152122
10-phenylthioxanthen-10-ium-9-one
CID 18471230
10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 161308687
2-tert-butyl-9,10-dioctoxyanthracene
CID 139930300
2-tert-butyl-9,10-di(heptadecoxy)anthracene
CID 139930060
2-tert-butyl-9,10-dioctadecoxyanthracene
CID 139930365
2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.COc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1O.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.c1ccc(-[s+]2ccc3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is IAXGDZQBLQHQCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29OS.C21H19OS.C20H12F3OS.C20H16OS.C14H11S/c1-4-5-6-11-16-27-26-19(2)17-21(18-20(26)3)28-24-14-9-7-12-22(24)23-13-8-10-15-25(23)28;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;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;1-13-11-15(12-14(2)20(13)21)22-18-9-5-3-7-16(18)17-8-4-6-10-19(17)22;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h7-10,12-15,17-18H,4-6,11,16H2,1-3H3;4-13H,1-3H3;1-12H;3-12H,1-2H3;1-11H/q3*+1;;+1/p+1.
What are the key properties of 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?
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 has a molecular weight of 1583.14 g/mol, XLogP of 31.41, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158645461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).