6-bromo-2-[4-(2,5-dithiophen-2-ylpyrrol-1-yl)phenyl]benzo[de]isoquinoline-1,3-dione

C30H17BrN2O2S2 — CID 102499868

IUPAC6-bromo-2-[4-(2,5-dithiophen-2-ylpyrrol-1-yl)phenyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Br)ccc(c23)C(=O)N1c1ccc(-n2c(-c3cccs3)ccc2-c2cccs2)cc1
InChIInChI=1S/C30H17BrN2O2S2/c31-23-13-12-22-28-20(23)4-1-5-21(28)29(34)33(30(22)35)19-10-8-18(9-11-19)32-24(26-6-2-16-36-26)14-15-25(32)27-7-3-17-37-27/h1-17H
InChIKeyVIHRPABYLUQXFS-UHFFFAOYSA-N
MW581.52 g/mol
LogP8.65
Rot. Bonds4

About 6-bromo-2-[4-(2,5-dithiophen-2-ylpyrrol-1-yl)phenyl]benzo[de]isoquinoline-1,3-dione

6-bromo-2-[4-(2,5-dithiophen-2-ylpyrrol-1-yl)phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 102499868) has the molecular formula C30H17BrN2O2S2 and a molecular weight of 581.52 g/mol. Its IUPAC name is 6-bromo-2-[4-(2,5-dithiophen-2-ylpyrrol-1-yl)phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-2-[4-(2,5-dithiophen-2-ylpyrrol-1-yl)phenyl]benzo[de]isoquinoline-1,3-dione
PubChem CID102499868
Molecular FormulaC30H17BrN2O2S2
Molecular Weight581.52 g/mol
Exact Mass579.99
IUPAC Name6-bromo-2-[4-(2,5-dithiophen-2-ylpyrrol-1-yl)phenyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Br)ccc(c23)C(=O)N1c1ccc(-n2c(-c3cccs3)ccc2-c2cccs2)cc1
InChIInChI=1S/C30H17BrN2O2S2/c31-23-13-12-22-28-20(23)4-1-5-21(28)29(34)33(30(22)35)19-10-8-18(9-11-19)32-24(26-6-2-16-36-26)14-15-25(32)27-7-3-17-37-27/h1-17H
InChIKeyVIHRPABYLUQXFS-UHFFFAOYSA-N
XLogP8.65
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.52
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile
CID 102171225
6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 102053151
methyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate
CID 156857041
4-aminobenzenesulfonamide;4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 160500921
6-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 1221078
CID 132519977
CID 132519977
6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione
CID 4013894
6-bromo-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472237
6-amino-2-(4-chlorophenyl)benzo[de]isoquinoline-1,3-dione
CID 87393683
2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 1014226
2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione
CID 177498171
6-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 59514413

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-(2,5-dithiophen-2-ylpyrrol-1-yl)phenyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-2-[4-(2,5-dithiophen-2-ylpyrrol-1-yl)phenyl]benzo[de]isoquinoline-1,3-dione (CID 102499868) is 6-bromo-2-[4-(2,5-dithiophen-2-ylpyrrol-1-yl)phenyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-2-[4-(2,5-dithiophen-2-ylpyrrol-1-yl)phenyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-2-[4-(2,5-dithiophen-2-ylpyrrol-1-yl)phenyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(Br)ccc(c23)C(=O)N1c1ccc(-n2c(-c3cccs3)ccc2-c2cccs2)cc1.
What is the InChIKey of 6-bromo-2-[4-(2,5-dithiophen-2-ylpyrrol-1-yl)phenyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is VIHRPABYLUQXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17BrN2O2S2/c31-23-13-12-22-28-20(23)4-1-5-21(28)29(34)33(30(22)35)19-10-8-18(9-11-19)32-24(26-6-2-16-36-26)14-15-25(32)27-7-3-17-37-27/h1-17H.
What are the key properties of 6-bromo-2-[4-(2,5-dithiophen-2-ylpyrrol-1-yl)phenyl]benzo[de]isoquinoline-1,3-dione?
6-bromo-2-[4-(2,5-dithiophen-2-ylpyrrol-1-yl)phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 581.52 g/mol, XLogP of 8.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[4-(2,5-dithiophen-2-ylpyrrol-1-yl)phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102499868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).