4-(5-bromo-2-nitrophenyl)dibenzothiophene

C18H10BrNO2S — CID 67700465

IUPAC4-(5-bromo-2-nitrophenyl)dibenzothiophene
SMILESO=[N+]([O-])c1ccc(Br)cc1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C18H10BrNO2S/c19-11-8-9-16(20(21)22)15(10-11)14-6-3-5-13-12-4-1-2-7-17(12)23-18(13)14/h1-10H
InChIKeyDLCHPIBLHYCSHB-UHFFFAOYSA-N
MW384.25 g/mol
LogP6.39
Rot. Bonds2

About 4-(5-bromo-2-nitrophenyl)dibenzothiophene

4-(5-bromo-2-nitrophenyl)dibenzothiophene (PubChem CID 67700465) has the molecular formula C18H10BrNO2S and a molecular weight of 384.25 g/mol. Its IUPAC name is 4-(5-bromo-2-nitrophenyl)dibenzothiophene.

Molecular Properties

Compound Name4-(5-bromo-2-nitrophenyl)dibenzothiophene
PubChem CID67700465
Molecular FormulaC18H10BrNO2S
Molecular Weight384.25 g/mol
Exact Mass382.96
IUPAC Name4-(5-bromo-2-nitrophenyl)dibenzothiophene
SMILESO=[N+]([O-])c1ccc(Br)cc1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C18H10BrNO2S/c19-11-8-9-16(20(21)22)15(10-11)14-6-3-5-13-12-4-1-2-7-17(12)23-18(13)14/h1-10H
InChIKeyDLCHPIBLHYCSHB-UHFFFAOYSA-N
XLogP6.39
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.25
LogP ≤ 56.39
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

6,12-bis(5-bromo-2-nitrophenyl)chrysene
CID 87414674
6-(5-bromo-2-nitrophenyl)-12-phenylchrysene
CID 87414662
2-(2-nitrophenyl)dibenzothiophene
CID 66585334
4-(4-bromophenyl)-6-dibenzothiophen-4-yldibenzofuran
CID 139552015
4-(2-bromo-3-chlorophenyl)dibenzothiophene
CID 129023068
4-(5-bromo-2-nitrophenyl)-9-triphenylen-2-ylcarbazole
CID 178110346
4-(3-bromo-5-phenylphenyl)dibenzothiophene
CID 142380549
4-(5-bromo-2-nitrophenyl)-9-(2-phenylphenyl)carbazole
CID 178110484
11-(2-nitrophenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 134338033
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
2-dibenzothiophen-4-ylaniline
CID 58050240
3-naphthalen-1-yl-4-nitrophenol
CID 57178069

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-nitrophenyl)dibenzothiophene?
The IUPAC name of 4-(5-bromo-2-nitrophenyl)dibenzothiophene (CID 67700465) is 4-(5-bromo-2-nitrophenyl)dibenzothiophene.
What is the SMILES notation for 4-(5-bromo-2-nitrophenyl)dibenzothiophene?
The canonical SMILES for 4-(5-bromo-2-nitrophenyl)dibenzothiophene is O=[N+]([O-])c1ccc(Br)cc1-c1cccc2c1sc1ccccc12.
What is the InChIKey of 4-(5-bromo-2-nitrophenyl)dibenzothiophene?
The InChIKey is DLCHPIBLHYCSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrNO2S/c19-11-8-9-16(20(21)22)15(10-11)14-6-3-5-13-12-4-1-2-7-17(12)23-18(13)14/h1-10H.
What are the key properties of 4-(5-bromo-2-nitrophenyl)dibenzothiophene?
4-(5-bromo-2-nitrophenyl)dibenzothiophene has a molecular weight of 384.25 g/mol, XLogP of 6.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-nitrophenyl)dibenzothiophene is sourced from PubChem (CID 67700465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).