2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;perylene

C32H16N4 — CID 86747618

IUPAC2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;perylene
SMILESN#CC(C#N)=c1ccc(=C(C#N)C#N)cc1.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C20H12.C12H4N4/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-12H;1-4H
InChIKeyMCUMBQRZJKKVIH-UHFFFAOYSA-N
MW456.51 g/mol
LogP5.82
Rot. Bonds

About 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;perylene

2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;perylene (PubChem CID 86747618) has the molecular formula C32H16N4 and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;perylene.

Molecular Properties

Compound Name2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;perylene
PubChem CID86747618
Molecular FormulaC32H16N4
Molecular Weight456.51 g/mol
Exact Mass456.14
IUPAC Name2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;perylene
SMILESN#CC(C#N)=c1ccc(=C(C#N)C#N)cc1.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C20H12.C12H4N4/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-12H;1-4H
InChIKeyMCUMBQRZJKKVIH-UHFFFAOYSA-N
XLogP5.82
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 55.82
H-Bond Donors ≤ 50
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'}

Analyze 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;perylene 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 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;perylene?
The IUPAC name of 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;perylene (CID 86747618) is 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;perylene.
What is the SMILES notation for 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;perylene?
The canonical SMILES for 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;perylene is N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.
What is the InChIKey of 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;perylene?
The InChIKey is MCUMBQRZJKKVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12.C12H4N4/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-12H;1-4H.
What are the key properties of 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;perylene?
2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;perylene has a molecular weight of 456.51 g/mol, XLogP of 5.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;perylene is sourced from PubChem (CID 86747618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).