4-(4,9-dicyanoperylen-3-yl)butanoic acid

C26H16N2O2 — CID 155195590

IUPAC4-(4,9-dicyanoperylen-3-yl)butanoic acid
SMILESN#Cc1ccc2c3ccc(C#N)c4c(CCCC(=O)O)ccc(c5cccc1c25)c43
InChIInChI=1S/C26H16N2O2/c27-13-16-8-11-20-22-12-9-17(14-28)24-15(3-1-6-23(29)30)7-10-21(26(22)24)19-5-2-4-18(16)25(19)20/h2,4-5,7-12H,1,3,6H2,(H,29,30)
InChIKeyVYUWQBDHWOBWHZ-UHFFFAOYSA-N
MW388.43 g/mol
LogP5.89
Rot. Bonds4

About 4-(4,9-dicyanoperylen-3-yl)butanoic acid

4-(4,9-dicyanoperylen-3-yl)butanoic acid (PubChem CID 155195590) has the molecular formula C26H16N2O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-(4,9-dicyanoperylen-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(4,9-dicyanoperylen-3-yl)butanoic acid
PubChem CID155195590
Molecular FormulaC26H16N2O2
Molecular Weight388.43 g/mol
Exact Mass388.12
IUPAC Name4-(4,9-dicyanoperylen-3-yl)butanoic acid
SMILESN#Cc1ccc2c3ccc(C#N)c4c(CCCC(=O)O)ccc(c5cccc1c25)c43
InChIInChI=1S/C26H16N2O2/c27-13-16-8-11-20-22-12-9-17(14-28)24-15(3-1-6-23(29)30)7-10-21(26(22)24)19-5-2-4-18(16)25(19)20/h2,4-5,7-12H,1,3,6H2,(H,29,30)
InChIKeyVYUWQBDHWOBWHZ-UHFFFAOYSA-N
XLogP5.89
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4,9-dicyanoperylen-3-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4,9-dicyanoperylen-3-yl)butanoic acid?
The IUPAC name of 4-(4,9-dicyanoperylen-3-yl)butanoic acid (CID 155195590) is 4-(4,9-dicyanoperylen-3-yl)butanoic acid.
What is the SMILES notation for 4-(4,9-dicyanoperylen-3-yl)butanoic acid?
The canonical SMILES for 4-(4,9-dicyanoperylen-3-yl)butanoic acid is N#Cc1ccc2c3ccc(C#N)c4c(CCCC(=O)O)ccc(c5cccc1c25)c43.
What is the InChIKey of 4-(4,9-dicyanoperylen-3-yl)butanoic acid?
The InChIKey is VYUWQBDHWOBWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O2/c27-13-16-8-11-20-22-12-9-17(14-28)24-15(3-1-6-23(29)30)7-10-21(26(22)24)19-5-2-4-18(16)25(19)20/h2,4-5,7-12H,1,3,6H2,(H,29,30).
What are the key properties of 4-(4,9-dicyanoperylen-3-yl)butanoic acid?
4-(4,9-dicyanoperylen-3-yl)butanoic acid has a molecular weight of 388.43 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,9-dicyanoperylen-3-yl)butanoic acid is sourced from PubChem (CID 155195590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).