3-bromo-7-(4-bromo-2-iodophenyl)dibenzothiophene

C18H9Br2IS — CID 154329399

IUPAC3-bromo-7-(4-bromo-2-iodophenyl)dibenzothiophene
SMILESBrc1ccc(-c2ccc3c(c2)sc2cc(Br)ccc23)c(I)c1
InChIInChI=1S/C18H9Br2IS/c19-11-2-5-13(16(21)8-11)10-1-4-14-15-6-3-12(20)9-18(15)22-17(14)7-10/h1-9H
InChIKeyULCVISOAHZPVMY-UHFFFAOYSA-N
MW544.05 g/mol
LogP7.85
Rot. Bonds1

About 3-bromo-7-(4-bromo-2-iodophenyl)dibenzothiophene

3-bromo-7-(4-bromo-2-iodophenyl)dibenzothiophene (PubChem CID 154329399) has the molecular formula C18H9Br2IS and a molecular weight of 544.05 g/mol. Its IUPAC name is 3-bromo-7-(4-bromo-2-iodophenyl)dibenzothiophene.

Molecular Properties

Compound Name3-bromo-7-(4-bromo-2-iodophenyl)dibenzothiophene
PubChem CID154329399
Molecular FormulaC18H9Br2IS
Molecular Weight544.05 g/mol
Exact Mass541.78
IUPAC Name3-bromo-7-(4-bromo-2-iodophenyl)dibenzothiophene
SMILESBrc1ccc(-c2ccc3c(c2)sc2cc(Br)ccc23)c(I)c1
InChIInChI=1S/C18H9Br2IS/c19-11-2-5-13(16(21)8-11)10-1-4-14-15-6-3-12(20)9-18(15)22-17(14)7-10/h1-9H
InChIKeyULCVISOAHZPVMY-UHFFFAOYSA-N
XLogP7.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.05
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-7-(4-iodophenyl)dibenzothiophene
CID 146300895
3-bromo-7-(4-bromo-2-nitrophenyl)dibenzothiophene
CID 142739926
3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 130250823
8-bromo-1-dibenzothiophen-3-yldibenzothiophene
CID 170180168
3-bromo-7-phenyldibenzothiophene;3,7-dibromodibenzothiophene;methane;oxo(phenyl)borane
CID 163964105
3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene
CID 159086576
7-bromo-2-(9-phenylphenanthren-2-yl)dibenzothiophene
CID 130452327
4-bromo-1,2-bis(4-bromophenyl)benzene
CID 54378809
7-bromo-3-(4-iodophenyl)-1,4-diphenyldibenzothiophene
CID 166714618
2-bromo-8-iododibenzothiophene
CID 90306270
3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene
CID 164761186
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CID 59758560

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-(4-bromo-2-iodophenyl)dibenzothiophene?
The IUPAC name of 3-bromo-7-(4-bromo-2-iodophenyl)dibenzothiophene (CID 154329399) is 3-bromo-7-(4-bromo-2-iodophenyl)dibenzothiophene.
What is the SMILES notation for 3-bromo-7-(4-bromo-2-iodophenyl)dibenzothiophene?
The canonical SMILES for 3-bromo-7-(4-bromo-2-iodophenyl)dibenzothiophene is Brc1ccc(-c2ccc3c(c2)sc2cc(Br)ccc23)c(I)c1.
What is the InChIKey of 3-bromo-7-(4-bromo-2-iodophenyl)dibenzothiophene?
The InChIKey is ULCVISOAHZPVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Br2IS/c19-11-2-5-13(16(21)8-11)10-1-4-14-15-6-3-12(20)9-18(15)22-17(14)7-10/h1-9H.
What are the key properties of 3-bromo-7-(4-bromo-2-iodophenyl)dibenzothiophene?
3-bromo-7-(4-bromo-2-iodophenyl)dibenzothiophene has a molecular weight of 544.05 g/mol, XLogP of 7.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-(4-bromo-2-iodophenyl)dibenzothiophene is sourced from PubChem (CID 154329399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).