perylene-1,2-dicarbonitrile

C22H10N2 — CID 87409766

IUPACperylene-1,2-dicarbonitrile
SMILESN#Cc1cc2cccc3c4cccc5cccc(c(c1C#N)c23)c54
InChIInChI=1S/C22H10N2/c23-11-15-10-14-6-3-8-17-16-7-1-4-13-5-2-9-18(20(13)16)22(21(14)17)19(15)12-24/h1-10H
InChIKeyIEWLKWJVWCXDJD-UHFFFAOYSA-N
MW302.34 g/mol
LogP5.48
Rot. Bonds

About perylene-1,2-dicarbonitrile

perylene-1,2-dicarbonitrile (PubChem CID 87409766) has the molecular formula C22H10N2 and a molecular weight of 302.34 g/mol. Its IUPAC name is perylene-1,2-dicarbonitrile.

Molecular Properties

Compound Nameperylene-1,2-dicarbonitrile
PubChem CID87409766
Molecular FormulaC22H10N2
Molecular Weight302.34 g/mol
Exact Mass302.08
IUPAC Nameperylene-1,2-dicarbonitrile
SMILESN#Cc1cc2cccc3c4cccc5cccc(c(c1C#N)c23)c54
InChIInChI=1S/C22H10N2/c23-11-15-10-14-6-3-8-17-16-7-1-4-13-5-2-9-18(20(13)16)22(21(14)17)19(15)12-24/h1-10H
InChIKeyIEWLKWJVWCXDJD-UHFFFAOYSA-N
XLogP5.48
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.34
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 perylene-1,2-dicarbonitrile?
The IUPAC name of perylene-1,2-dicarbonitrile (CID 87409766) is perylene-1,2-dicarbonitrile.
What is the SMILES notation for perylene-1,2-dicarbonitrile?
The canonical SMILES for perylene-1,2-dicarbonitrile is N#Cc1cc2cccc3c4cccc5cccc(c(c1C#N)c23)c54.
What is the InChIKey of perylene-1,2-dicarbonitrile?
The InChIKey is IEWLKWJVWCXDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10N2/c23-11-15-10-14-6-3-8-17-16-7-1-4-13-5-2-9-18(20(13)16)22(21(14)17)19(15)12-24/h1-10H.
What are the key properties of perylene-1,2-dicarbonitrile?
perylene-1,2-dicarbonitrile has a molecular weight of 302.34 g/mol, XLogP of 5.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for perylene-1,2-dicarbonitrile is sourced from PubChem (CID 87409766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).