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

C18H9Br2NO2S — CID 142739926

IUPAC3-bromo-7-(4-bromo-2-nitrophenyl)dibenzothiophene
SMILESO=[N+]([O-])c1cc(Br)ccc1-c1ccc2c(c1)sc1cc(Br)ccc12
InChIInChI=1S/C18H9Br2NO2S/c19-11-2-5-13(16(8-11)21(22)23)10-1-4-14-15-6-3-12(20)9-18(15)24-17(14)7-10/h1-9H
InChIKeyZSMRJFFDHUVLNN-UHFFFAOYSA-N
MW463.15 g/mol
LogP7.15
Rot. Bonds2

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

3-bromo-7-(4-bromo-2-nitrophenyl)dibenzothiophene (PubChem CID 142739926) has the molecular formula C18H9Br2NO2S and a molecular weight of 463.15 g/mol. Its IUPAC name is 3-bromo-7-(4-bromo-2-nitrophenyl)dibenzothiophene.

Molecular Properties

Compound Name3-bromo-7-(4-bromo-2-nitrophenyl)dibenzothiophene
PubChem CID142739926
Molecular FormulaC18H9Br2NO2S
Molecular Weight463.15 g/mol
Exact Mass460.87
IUPAC Name3-bromo-7-(4-bromo-2-nitrophenyl)dibenzothiophene
SMILESO=[N+]([O-])c1cc(Br)ccc1-c1ccc2c(c1)sc1cc(Br)ccc12
InChIInChI=1S/C18H9Br2NO2S/c19-11-2-5-13(16(8-11)21(22)23)10-1-4-14-15-6-3-12(20)9-18(15)24-17(14)7-10/h1-9H
InChIKeyZSMRJFFDHUVLNN-UHFFFAOYSA-N
XLogP7.15
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.15
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

20-(4-bromo-2-nitrophenyl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;25-bromo-32-thiaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene
CID 158014832
3-bromo-7-(4-bromo-2-iodophenyl)dibenzothiophene
CID 154329399
2-(7-bromo-9H-fluoren-2-yl)dibenzothiophene;2-[4-(4-bromo-2-nitrophenyl)phenyl]dibenzothiophene;triphenylphosphane
CID 159107744
2-(4-bromo-2-nitrophenyl)-9,9-dimethylfluorene
CID 58501439
3-bromo-7-(4-iodophenyl)dibenzothiophene
CID 146300895
2-(2-nitrophenyl)dibenzothiophene
CID 66585334
3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 130250823
1-(3-bromophenyl)-2,4-dinitrobenzene
CID 174514177
21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 138728383
2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid
CID 174452895
4-bromo-2-nitro-1-(4-pentoxyphenyl)benzene
CID 134249560
4-bromo-1-(2-chlorophenyl)-2-nitrobenzene
CID 147124448

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-(4-bromo-2-nitrophenyl)dibenzothiophene?
The IUPAC name of 3-bromo-7-(4-bromo-2-nitrophenyl)dibenzothiophene (CID 142739926) is 3-bromo-7-(4-bromo-2-nitrophenyl)dibenzothiophene.
What is the SMILES notation for 3-bromo-7-(4-bromo-2-nitrophenyl)dibenzothiophene?
The canonical SMILES for 3-bromo-7-(4-bromo-2-nitrophenyl)dibenzothiophene is O=[N+]([O-])c1cc(Br)ccc1-c1ccc2c(c1)sc1cc(Br)ccc12.
What is the InChIKey of 3-bromo-7-(4-bromo-2-nitrophenyl)dibenzothiophene?
The InChIKey is ZSMRJFFDHUVLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Br2NO2S/c19-11-2-5-13(16(8-11)21(22)23)10-1-4-14-15-6-3-12(20)9-18(15)24-17(14)7-10/h1-9H.
What are the key properties of 3-bromo-7-(4-bromo-2-nitrophenyl)dibenzothiophene?
3-bromo-7-(4-bromo-2-nitrophenyl)dibenzothiophene has a molecular weight of 463.15 g/mol, XLogP of 7.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-(4-bromo-2-nitrophenyl)dibenzothiophene is sourced from PubChem (CID 142739926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).