2,6-di(dibenzothiophen-4-yl)-4-methylphenol

C31H20OS2 — CID 67087347

IUPAC2,6-di(dibenzothiophen-4-yl)-4-methylphenol
SMILESCc1cc(-c2cccc3c2sc2ccccc23)c(O)c(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C31H20OS2/c1-18-16-25(23-12-6-10-21-19-8-2-4-14-27(19)33-30(21)23)29(32)26(17-18)24-13-7-11-22-20-9-3-5-15-28(20)34-31(22)24/h2-17,32H,1H3
InChIKeySQWMMVWQCHNJDI-UHFFFAOYSA-N
MW472.63 g/mol
LogP9.77
Rot. Bonds2

About 2,6-di(dibenzothiophen-4-yl)-4-methylphenol

2,6-di(dibenzothiophen-4-yl)-4-methylphenol (PubChem CID 67087347) has the molecular formula C31H20OS2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 2,6-di(dibenzothiophen-4-yl)-4-methylphenol.

Molecular Properties

Compound Name2,6-di(dibenzothiophen-4-yl)-4-methylphenol
PubChem CID67087347
Molecular FormulaC31H20OS2
Molecular Weight472.63 g/mol
Exact Mass472.10
IUPAC Name2,6-di(dibenzothiophen-4-yl)-4-methylphenol
SMILESCc1cc(-c2cccc3c2sc2ccccc23)c(O)c(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C31H20OS2/c1-18-16-25(23-12-6-10-21-19-8-2-4-14-27(19)33-30(21)23)29(32)26(17-18)24-13-7-11-22-20-9-3-5-15-28(20)34-31(22)24/h2-17,32H,1H3
InChIKeySQWMMVWQCHNJDI-UHFFFAOYSA-N
XLogP9.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methyl-5-phenylphenyl)dibenzothiophene
CID 129266975
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene
CID 59386402
2-dibenzothiophen-4-ylaniline
CID 58050240
4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 66684505
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
(3-dibenzothiophen-4-ylphenyl)-bis(2,4,6-trimethylphenyl)borane
CID 122376566
2-dibenzothiophen-4-yl-4,6-dimethyl-1,3,5-triazine
CID 134472341
4-(4-prop-1-en-2-ylphenyl)dibenzothiophene
CID 142405934
4-(15-dibenzothiophen-4-yl-3-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene
CID 134428975
4-[4-(3,5-diphenylphenyl)naphthalen-1-yl]dibenzothiophene
CID 59133620

Frequently Asked Questions

What is the IUPAC name of 2,6-di(dibenzothiophen-4-yl)-4-methylphenol?
The IUPAC name of 2,6-di(dibenzothiophen-4-yl)-4-methylphenol (CID 67087347) is 2,6-di(dibenzothiophen-4-yl)-4-methylphenol.
What is the SMILES notation for 2,6-di(dibenzothiophen-4-yl)-4-methylphenol?
The canonical SMILES for 2,6-di(dibenzothiophen-4-yl)-4-methylphenol is Cc1cc(-c2cccc3c2sc2ccccc23)c(O)c(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 2,6-di(dibenzothiophen-4-yl)-4-methylphenol?
The InChIKey is SQWMMVWQCHNJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20OS2/c1-18-16-25(23-12-6-10-21-19-8-2-4-14-27(19)33-30(21)23)29(32)26(17-18)24-13-7-11-22-20-9-3-5-15-28(20)34-31(22)24/h2-17,32H,1H3.
What are the key properties of 2,6-di(dibenzothiophen-4-yl)-4-methylphenol?
2,6-di(dibenzothiophen-4-yl)-4-methylphenol has a molecular weight of 472.63 g/mol, XLogP of 9.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(dibenzothiophen-4-yl)-4-methylphenol is sourced from PubChem (CID 67087347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).