1-bromo-9,10-dicarbamoyl-7-(trifluoromethyl)perylene-3,4-dicarboxylic acid

C25H12BrF3N2O6 — CID 171473020

IUPAC1-bromo-9,10-dicarbamoyl-7-(trifluoromethyl)perylene-3,4-dicarboxylic acid
SMILESNC(=O)c1ccc2c3c(Br)cc(C(=O)O)c4c(C(=O)O)ccc(c5c(C(F)(F)F)cc(C(N)=O)c1c25)c43
InChIInChI=1S/C25H12BrF3N2O6/c26-14-6-12(24(36)37)16-10(23(34)35)4-2-7-17-13(25(27,28)29)5-11(22(31)33)15-9(21(30)32)3-1-8(19(15)17)18(14)20(7)16/h1-6H,(H2,30,32)(H2,31,33)(H,34,35)(H,36,37)
InChIKeyNBLCOCOAZBAVBG-UHFFFAOYSA-N
MW573.28 g/mol
LogP5.11
Rot. Bonds4

About 1-bromo-9,10-dicarbamoyl-7-(trifluoromethyl)perylene-3,4-dicarboxylic acid

1-bromo-9,10-dicarbamoyl-7-(trifluoromethyl)perylene-3,4-dicarboxylic acid (PubChem CID 171473020) has the molecular formula C25H12BrF3N2O6 and a molecular weight of 573.28 g/mol. Its IUPAC name is 1-bromo-9,10-dicarbamoyl-7-(trifluoromethyl)perylene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-bromo-9,10-dicarbamoyl-7-(trifluoromethyl)perylene-3,4-dicarboxylic acid
PubChem CID171473020
Molecular FormulaC25H12BrF3N2O6
Molecular Weight573.28 g/mol
Exact Mass571.98
IUPAC Name1-bromo-9,10-dicarbamoyl-7-(trifluoromethyl)perylene-3,4-dicarboxylic acid
SMILESNC(=O)c1ccc2c3c(Br)cc(C(=O)O)c4c(C(=O)O)ccc(c5c(C(F)(F)F)cc(C(N)=O)c1c25)c43
InChIInChI=1S/C25H12BrF3N2O6/c26-14-6-12(24(36)37)16-10(23(34)35)4-2-7-17-13(25(27,28)29)5-11(22(31)33)15-9(21(30)32)3-1-8(19(15)17)18(14)20(7)16/h1-6H,(H2,30,32)(H2,31,33)(H,34,35)(H,36,37)
InChIKeyNBLCOCOAZBAVBG-UHFFFAOYSA-N
XLogP5.11
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.28
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-9,10-dicarbamoyl-7-(trifluoromethyl)perylene-3,4-dicarboxylic acid?
The IUPAC name of 1-bromo-9,10-dicarbamoyl-7-(trifluoromethyl)perylene-3,4-dicarboxylic acid (CID 171473020) is 1-bromo-9,10-dicarbamoyl-7-(trifluoromethyl)perylene-3,4-dicarboxylic acid.
What is the SMILES notation for 1-bromo-9,10-dicarbamoyl-7-(trifluoromethyl)perylene-3,4-dicarboxylic acid?
The canonical SMILES for 1-bromo-9,10-dicarbamoyl-7-(trifluoromethyl)perylene-3,4-dicarboxylic acid is NC(=O)c1ccc2c3c(Br)cc(C(=O)O)c4c(C(=O)O)ccc(c5c(C(F)(F)F)cc(C(N)=O)c1c25)c43.
What is the InChIKey of 1-bromo-9,10-dicarbamoyl-7-(trifluoromethyl)perylene-3,4-dicarboxylic acid?
The InChIKey is NBLCOCOAZBAVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12BrF3N2O6/c26-14-6-12(24(36)37)16-10(23(34)35)4-2-7-17-13(25(27,28)29)5-11(22(31)33)15-9(21(30)32)3-1-8(19(15)17)18(14)20(7)16/h1-6H,(H2,30,32)(H2,31,33)(H,34,35)(H,36,37).
What are the key properties of 1-bromo-9,10-dicarbamoyl-7-(trifluoromethyl)perylene-3,4-dicarboxylic acid?
1-bromo-9,10-dicarbamoyl-7-(trifluoromethyl)perylene-3,4-dicarboxylic acid has a molecular weight of 573.28 g/mol, XLogP of 5.11, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-9,10-dicarbamoyl-7-(trifluoromethyl)perylene-3,4-dicarboxylic acid is sourced from PubChem (CID 171473020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).