7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid

C24H12Br2N2O6 — CID 141032207

IUPAC7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid
SMILESNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5c(Br)c(Br)c(C(N)=O)c1c25)c43
InChIInChI=1S/C24H12Br2N2O6/c25-19-17-9-3-6-12(24(33)34)14-11(23(31)32)5-2-7(13(9)14)8-1-4-10(21(27)29)16(15(8)17)18(20(19)26)22(28)30/h1-6H,(H2,27,29)(H2,28,30)(H,31,32)(H,33,34)
InChIKeyQJHWOMCRFVNLOA-UHFFFAOYSA-N
MW584.18 g/mol
LogP4.86
Rot. Bonds4

About 7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid

7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid (PubChem CID 141032207) has the molecular formula C24H12Br2N2O6 and a molecular weight of 584.18 g/mol. Its IUPAC name is 7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid
PubChem CID141032207
Molecular FormulaC24H12Br2N2O6
Molecular Weight584.18 g/mol
Exact Mass581.91
IUPAC Name7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid
SMILESNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5c(Br)c(Br)c(C(N)=O)c1c25)c43
InChIInChI=1S/C24H12Br2N2O6/c25-19-17-9-3-6-12(24(33)34)14-11(23(31)32)5-2-7(13(9)14)8-1-4-10(21(27)29)16(15(8)17)18(20(19)26)22(28)30/h1-6H,(H2,27,29)(H2,28,30)(H,31,32)(H,33,34)
InChIKeyQJHWOMCRFVNLOA-UHFFFAOYSA-N
XLogP4.86
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.18
LogP ≤ 54.86
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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Related Compounds

Perylene-3,4,9,10-tetracarboxylic diimide
CID 53249739
1,6,7,12-Tetrabromoperylene-3,4,9,10-tetracarboxylic acid
CID 13574604
1,7-Dibromoperylene-3,4,9,10-tetracarboxylic acid
CID 13574605
Dibromoperylene-3,4,9,10-tetracarboxylic acid
CID 23318255
Dibromo-naphthalene tetracarboxylic diimide
CID 129865886
2,6-Dibromonaphthalene-1,4,5,8-tetracarboxylic diimide
CID 129891400
1,7-Dibromoperylene-3,4,9,10-tetracarboxylic diimide
CID 140392715
1-Bromoperylene-3,4,9,10-tetracarboxylic diimide
CID 152535614
1-Bromo-9,10-dicarbamoyl-7-(trifluoromethyl)perylene-3,4-dicarboxylic acid
CID 171473020
6-Bromonaphthalene-2-carboxamide;6-bromonaphthalene-2-carboxylic acid
CID 67155022
4-Bromo-1-carbamoylnaphthalene-2-carboxylic acid
CID 67309401
5,6-Dibromoperylene-1,2,3,4-tetracarboxylic acid
CID 87332507

Frequently Asked Questions

What is the IUPAC name of 7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid?
The IUPAC name of 7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid (CID 141032207) is 7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid.
What is the SMILES notation for 7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid?
The canonical SMILES for 7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid is NC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5c(Br)c(Br)c(C(N)=O)c1c25)c43.
What is the InChIKey of 7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid?
The InChIKey is QJHWOMCRFVNLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Br2N2O6/c25-19-17-9-3-6-12(24(33)34)14-11(23(31)32)5-2-7(13(9)14)8-1-4-10(21(27)29)16(15(8)17)18(20(19)26)22(28)30/h1-6H,(H2,27,29)(H2,28,30)(H,31,32)(H,33,34).
What are the key properties of 7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid?
7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid has a molecular weight of 584.18 g/mol, XLogP of 4.86, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid is sourced from PubChem (CID 141032207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).