4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium

C60H57O2S3+3 — CID 158021344

IUPAC4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium
SMILESCCCCCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1O.c1ccc(-[s+]2ccc3ccccc32)cc1
InChIInChI=1S/C26H29OS.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;1-13-11-15(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;3-12H,1-2H3;1-11H/q+1;;+1/p+1
InChIKeyFGCFNFIXRNXYKB-UHFFFAOYSA-O
MW906.31 g/mol
LogP18.94
Rot. Bonds9

About 4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium

4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium (PubChem CID 158021344) has the molecular formula C60H57O2S3+3 and a molecular weight of 906.31 g/mol. Its IUPAC name is 4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium.

Molecular Properties

Compound Name4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium
PubChem CID158021344
Molecular FormulaC60H57O2S3+3
Molecular Weight906.31 g/mol
Exact Mass905.35
IUPAC Name4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium
SMILESCCCCCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1O.c1ccc(-[s+]2ccc3ccccc32)cc1
InChIInChI=1S/C26H29OS.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;1-13-11-15(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;3-12H,1-2H3;1-11H/q+1;;+1/p+1
InChIKeyFGCFNFIXRNXYKB-UHFFFAOYSA-O
XLogP18.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.31
LogP ≤ 518.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
acetic acid;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);acetate;bromide
CID 162241735
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
2,3-dimethyl-9,10-di(nonoxy)anthracene
CID 175900449
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
[4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol
CID 122402646
2,6-dimethylphenol;2-hexoxy-1,3-dimethylbenzene;1-iodohexane
CID 161403557
2-decoxy-1,3-dimethylbenzene
CID 83057478
9,10-dioctoxyanthracene
CID 21304201
ethane;2-hexoxy-1,3,5-trimethylbenzene
CID 143283157

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;1-phenyl-1-benzothiophen-1-ium?
The IUPAC name of 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) is 4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium.
What is the SMILES notation for 4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium?
The canonical SMILES for 4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium is CCCCCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1O.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;1-phenyl-1-benzothiophen-1-ium?
The InChIKey is FGCFNFIXRNXYKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29OS.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;1-13-11-15(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;3-12H,1-2H3;1-11H/q+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;1-phenyl-1-benzothiophen-1-ium?
4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium has a molecular weight of 906.31 g/mol, XLogP of 18.94, 9 rotatable bonds, 1 hydrogen bond donors, and 2 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;1-phenyl-1-benzothiophen-1-ium is sourced from PubChem (CID 158021344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).