2-bromo-8-(2-nitrophenyl)-1-phenyldibenzothiophene

C24H14BrNO2S — CID 118909204

IUPAC2-bromo-8-(2-nitrophenyl)-1-phenyldibenzothiophene
SMILESO=[N+]([O-])c1ccccc1-c1ccc2sc3ccc(Br)c(-c4ccccc4)c3c2c1
InChIInChI=1S/C24H14BrNO2S/c25-19-11-13-22-24(23(19)15-6-2-1-3-7-15)18-14-16(10-12-21(18)29-22)17-8-4-5-9-20(17)26(27)28/h1-14H
InChIKeyFNTYMKQUNRASTF-UHFFFAOYSA-N
MW460.35 g/mol
LogP8.06
Rot. Bonds3

About 2-bromo-8-(2-nitrophenyl)-1-phenyldibenzothiophene

2-bromo-8-(2-nitrophenyl)-1-phenyldibenzothiophene (PubChem CID 118909204) has the molecular formula C24H14BrNO2S and a molecular weight of 460.35 g/mol. Its IUPAC name is 2-bromo-8-(2-nitrophenyl)-1-phenyldibenzothiophene.

Molecular Properties

Compound Name2-bromo-8-(2-nitrophenyl)-1-phenyldibenzothiophene
PubChem CID118909204
Molecular FormulaC24H14BrNO2S
Molecular Weight460.35 g/mol
Exact Mass458.99
IUPAC Name2-bromo-8-(2-nitrophenyl)-1-phenyldibenzothiophene
SMILESO=[N+]([O-])c1ccccc1-c1ccc2sc3ccc(Br)c(-c4ccccc4)c3c2c1
InChIInChI=1S/C24H14BrNO2S/c25-19-11-13-22-24(23(19)15-6-2-1-3-7-15)18-14-16(10-12-21(18)29-22)17-8-4-5-9-20(17)26(27)28/h1-14H
InChIKeyFNTYMKQUNRASTF-UHFFFAOYSA-N
XLogP8.06
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.35
LogP ≤ 58.06
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

2-(2-nitrophenyl)dibenzothiophene
CID 66585334
3,6-bis(2-nitrophenyl)-9H-carbazole
CID 129277402
2,8-bis(2-phenylphenyl)dibenzothiophene
CID 58971386
1-bromo-8-[2-(3-chlorophenyl)phenyl]dibenzothiophene
CID 163869830
1-[5-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-nitrophenyl]dibenzothiophene
CID 169289739
11-(2-nitrophenyl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
CID 147782863
3-bromo-7-(4-bromo-2-nitrophenyl)dibenzothiophene
CID 142739926
2-(7-bromo-9H-fluoren-2-yl)dibenzothiophene;2-[4-(4-bromo-2-nitrophenyl)phenyl]dibenzothiophene;triphenylphosphane
CID 159107744
4-bromo-1-nitro-2-(4-phenylphenyl)benzene
CID 144601418
4,6-bis(2-nitrophenyl)-9H-pyrido[2,3-b]indole
CID 87140592
2-[2,6-dibromo-4-(2-bromodibenzothiophen-1-yl)phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid
CID 15870495
4-(2-nitrophenyl)-2-phenylpyridine
CID 102105042

Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-(2-nitrophenyl)-1-phenyldibenzothiophene?
The IUPAC name of 2-bromo-8-(2-nitrophenyl)-1-phenyldibenzothiophene (CID 118909204) is 2-bromo-8-(2-nitrophenyl)-1-phenyldibenzothiophene.
What is the SMILES notation for 2-bromo-8-(2-nitrophenyl)-1-phenyldibenzothiophene?
The canonical SMILES for 2-bromo-8-(2-nitrophenyl)-1-phenyldibenzothiophene is O=[N+]([O-])c1ccccc1-c1ccc2sc3ccc(Br)c(-c4ccccc4)c3c2c1.
What is the InChIKey of 2-bromo-8-(2-nitrophenyl)-1-phenyldibenzothiophene?
The InChIKey is FNTYMKQUNRASTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BrNO2S/c25-19-11-13-22-24(23(19)15-6-2-1-3-7-15)18-14-16(10-12-21(18)29-22)17-8-4-5-9-20(17)26(27)28/h1-14H.
What are the key properties of 2-bromo-8-(2-nitrophenyl)-1-phenyldibenzothiophene?
2-bromo-8-(2-nitrophenyl)-1-phenyldibenzothiophene has a molecular weight of 460.35 g/mol, XLogP of 8.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-(2-nitrophenyl)-1-phenyldibenzothiophene is sourced from PubChem (CID 118909204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).