3,4-dicarbamoylperylene-1,10-dicarboxylic acid

C24H14N2O6 — CID 175502614

IUPAC3,4-dicarbamoylperylene-1,10-dicarboxylic acid
SMILESNC(=O)c1ccc2c3cccc4c(C(=O)O)ccc(c5c(C(=O)O)cc(C(N)=O)c1c25)c43
InChIInChI=1S/C24H14N2O6/c25-21(27)14-7-4-11-9-2-1-3-10-12(23(29)30)5-6-13(17(9)10)18-16(24(31)32)8-15(22(26)28)19(14)20(11)18/h1-8H,(H2,25,27)(H2,26,28)(H,29,30)(H,31,32)
InChIKeyRRVTWRUEDXGCJP-UHFFFAOYSA-N
MW426.38 g/mol
LogP3.33
Rot. Bonds4

About 3,4-dicarbamoylperylene-1,10-dicarboxylic acid

3,4-dicarbamoylperylene-1,10-dicarboxylic acid (PubChem CID 175502614) has the molecular formula C24H14N2O6 and a molecular weight of 426.38 g/mol. Its IUPAC name is 3,4-dicarbamoylperylene-1,10-dicarboxylic acid.

Molecular Properties

Compound Name3,4-dicarbamoylperylene-1,10-dicarboxylic acid
PubChem CID175502614
Molecular FormulaC24H14N2O6
Molecular Weight426.38 g/mol
Exact Mass426.09
IUPAC Name3,4-dicarbamoylperylene-1,10-dicarboxylic acid
SMILESNC(=O)c1ccc2c3cccc4c(C(=O)O)ccc(c5c(C(=O)O)cc(C(N)=O)c1c25)c43
InChIInChI=1S/C24H14N2O6/c25-21(27)14-7-4-11-9-2-1-3-10-12(23(29)30)5-6-13(17(9)10)18-16(24(31)32)8-15(22(26)28)19(14)20(11)18/h1-8H,(H2,25,27)(H2,26,28)(H,29,30)(H,31,32)
InChIKeyRRVTWRUEDXGCJP-UHFFFAOYSA-N
XLogP3.33
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 53.33
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

9,10-dicarbamoylperylene-3-carbonyl chloride
CID 87937117
perylene-1,4,9,10-tetracarboxylic acid
CID 87368294
9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene
CID 175255963
hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene-17-carboxylic acid
CID 87600866
1-bromo-9,10-dicarbamoyl-7-(trifluoromethyl)perylene-3,4-dicarboxylic acid
CID 171473020
7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid
CID 141032207
1-hydroxyperylene-3,4,9,10-tetracarboxylic acid
CID 12714696
perylene-2,3,5,9-tetracarboxylic acid
CID 175257946
CID 175900805
CID 175900805
4,5-dichloronaphthalene-1-carboxylic acid
CID 56990997
9,10-dicarbamoyl-7,8-di(pentan-3-yl)perylene-3,4-dicarboxylic acid
CID 134716553
1,7-diethylperylene-3,4,9,10-tetracarboxylic acid
CID 54491259

Frequently Asked Questions

What is the IUPAC name of 3,4-dicarbamoylperylene-1,10-dicarboxylic acid?
The IUPAC name of 3,4-dicarbamoylperylene-1,10-dicarboxylic acid (CID 175502614) is 3,4-dicarbamoylperylene-1,10-dicarboxylic acid.
What is the SMILES notation for 3,4-dicarbamoylperylene-1,10-dicarboxylic acid?
The canonical SMILES for 3,4-dicarbamoylperylene-1,10-dicarboxylic acid is NC(=O)c1ccc2c3cccc4c(C(=O)O)ccc(c5c(C(=O)O)cc(C(N)=O)c1c25)c43.
What is the InChIKey of 3,4-dicarbamoylperylene-1,10-dicarboxylic acid?
The InChIKey is RRVTWRUEDXGCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O6/c25-21(27)14-7-4-11-9-2-1-3-10-12(23(29)30)5-6-13(17(9)10)18-16(24(31)32)8-15(22(26)28)19(14)20(11)18/h1-8H,(H2,25,27)(H2,26,28)(H,29,30)(H,31,32).
What are the key properties of 3,4-dicarbamoylperylene-1,10-dicarboxylic acid?
3,4-dicarbamoylperylene-1,10-dicarboxylic acid has a molecular weight of 426.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dicarbamoylperylene-1,10-dicarboxylic acid is sourced from PubChem (CID 175502614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).