3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene

C18H11BrS — CID 164761186

IUPAC3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene
SMILES[2H]c1c([2H])c(-c2ccc3c(c2)sc2ccccc23)c([2H])c([2H])c1Br
InChIInChI=1S/C18H11BrS/c19-14-8-5-12(6-9-14)13-7-10-16-15-3-1-2-4-17(15)20-18(16)11-13/h1-11H/i5D,6D,8D,9D
InChIKeyUTOWTOOIQBQHPE-PKHQNOSGSA-N
MW343.28 g/mol
LogP6.48
Rot. Bonds1

About 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene

3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene (PubChem CID 164761186) has the molecular formula C18H11BrS and a molecular weight of 343.28 g/mol. Its IUPAC name is 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene.

Molecular Properties

Compound Name3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene
PubChem CID164761186
Molecular FormulaC18H11BrS
Molecular Weight343.28 g/mol
Exact Mass342.00
IUPAC Name3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene
SMILES[2H]c1c([2H])c(-c2ccc3c(c2)sc2ccccc23)c([2H])c([2H])c1Br
InChIInChI=1S/C18H11BrS/c19-14-8-5-12(6-9-14)13-7-10-16-15-3-1-2-4-17(15)20-18(16)11-13/h1-11H/i5D,6D,8D,9D
InChIKeyUTOWTOOIQBQHPE-PKHQNOSGSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.28
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene
CID 176777552
3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene
CID 89273646
2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate
CID 144622663
3-(3-iodophenyl)dibenzothiophene
CID 156570976
2,3,5,6-tetradeuterio-4-phenyl-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
CID 171451333
2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-7-phenyldibenzothiophene
CID 162423627
8-bromo-1-dibenzothiophen-3-yldibenzothiophene
CID 170180168
3-[4-(2-methylpropyl)phenyl]dibenzothiophene
CID 170134623
3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 153436615
2-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene
CID 175911585
2-bromodibenzothiophene;dibenzothiophene
CID 158379286
2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzothiophene
CID 162423877

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene?
The IUPAC name of 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene (CID 164761186) is 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene.
What is the SMILES notation for 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene?
The canonical SMILES for 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene is [2H]c1c([2H])c(-c2ccc3c(c2)sc2ccccc23)c([2H])c([2H])c1Br.
What is the InChIKey of 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene?
The InChIKey is UTOWTOOIQBQHPE-PKHQNOSGSA-N. The full InChI is InChI=1S/C18H11BrS/c19-14-8-5-12(6-9-14)13-7-10-16-15-3-1-2-4-17(15)20-18(16)11-13/h1-11H/i5D,6D,8D,9D.
What are the key properties of 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene?
3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene has a molecular weight of 343.28 g/mol, XLogP of 6.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene is sourced from PubChem (CID 164761186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).