2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol

C30H18O2S2 — CID 169075776

IUPAC2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol
SMILESOc1cc(-c2ccc3sc4ccccc4c3c2)c(O)cc1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C30H18O2S2/c31-25-16-22(18-10-12-30-24(14-18)20-6-2-4-8-28(20)34-30)26(32)15-21(25)17-9-11-29-23(13-17)19-5-1-3-7-27(19)33-29/h1-16,31-32H
InChIKeyUCGAUGZRIQPSIM-UHFFFAOYSA-N
MW474.61 g/mol
LogP9.17
Rot. Bonds2

About 2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol

2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol (PubChem CID 169075776) has the molecular formula C30H18O2S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol.

Molecular Properties

Compound Name2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol
PubChem CID169075776
Molecular FormulaC30H18O2S2
Molecular Weight474.61 g/mol
Exact Mass474.07
IUPAC Name2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol
SMILESOc1cc(-c2ccc3sc4ccccc4c3c2)c(O)cc1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C30H18O2S2/c31-25-16-22(18-10-12-30-24(14-18)20-6-2-4-8-28(20)34-30)26(32)15-21(25)17-9-11-29-23(13-17)19-5-1-3-7-27(19)33-29/h1-16,31-32H
InChIKeyUCGAUGZRIQPSIM-UHFFFAOYSA-N
XLogP9.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphthalen-1-yl]dibenzothiophene
CID 138665918
2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene
CID 134429068
2,8-bis(2-phenylphenyl)dibenzothiophene
CID 58971386
2-(4-iodophenyl)dibenzothiophene
CID 118465203
2-[10-[3-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 153438373
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene
CID 139341252
2-(2-fluoro-4-methylphenyl)dibenzothiophene
CID 126592460
2-(2-nitrophenyl)dibenzothiophene
CID 66585334
2-(9-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene
CID 134428982

Frequently Asked Questions

What is the IUPAC name of 2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol?
The IUPAC name of 2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol (CID 169075776) is 2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol.
What is the SMILES notation for 2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol?
The canonical SMILES for 2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol is Oc1cc(-c2ccc3sc4ccccc4c3c2)c(O)cc1-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol?
The InChIKey is UCGAUGZRIQPSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O2S2/c31-25-16-22(18-10-12-30-24(14-18)20-6-2-4-8-28(20)34-30)26(32)15-21(25)17-9-11-29-23(13-17)19-5-1-3-7-27(19)33-29/h1-16,31-32H.
What are the key properties of 2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol?
2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol has a molecular weight of 474.61 g/mol, XLogP of 9.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol is sourced from PubChem (CID 169075776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).