pyrene-1,2-dicarbonitrile

C18H8N2 — CID 118251571

IUPACpyrene-1,2-dicarbonitrile
SMILESN#Cc1cc2ccc3cccc4ccc(c1C#N)c2c34
InChIInChI=1S/C18H8N2/c19-9-14-8-13-5-4-11-2-1-3-12-6-7-15(16(14)10-20)18(13)17(11)12/h1-8H
InChIKeyGDYDKPNLYHRJPC-UHFFFAOYSA-N
MW252.28 g/mol
LogP4.33
Rot. Bonds

About pyrene-1,2-dicarbonitrile

pyrene-1,2-dicarbonitrile (PubChem CID 118251571) has the molecular formula C18H8N2 and a molecular weight of 252.28 g/mol. Its IUPAC name is pyrene-1,2-dicarbonitrile.

Molecular Properties

Compound Namepyrene-1,2-dicarbonitrile
PubChem CID118251571
Molecular FormulaC18H8N2
Molecular Weight252.28 g/mol
Exact Mass252.07
IUPAC Namepyrene-1,2-dicarbonitrile
SMILESN#Cc1cc2ccc3cccc4ccc(c1C#N)c2c34
InChIInChI=1S/C18H8N2/c19-9-14-8-13-5-4-11-2-1-3-12-6-7-15(16(14)10-20)18(13)17(11)12/h1-8H
InChIKeyGDYDKPNLYHRJPC-UHFFFAOYSA-N
XLogP4.33
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile
CID 102099148
4-(2-pyren-4-ylethynyl)pyrene
CID 86240868
naphthalene-1,2,8-tricarbonitrile
CID 54287628
phenanthrene-1,2-dicarbonitrile
CID 19041876
4-(2-pyren-1-ylethynyl)benzonitrile
CID 53231628
pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile
CID 139436174
naphthalene-2,3-dicarbonitrile
CID 601270
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689
1-pyren-4-ylpyrene
CID 71343129
phenanthrene-1,10-dicarbonitrile
CID 170458510
1,8-di(pyren-1-yl)pyrene
CID 58915622
6-aminopyrene-2-carbonitrile
CID 23131452

Frequently Asked Questions

What is the IUPAC name of pyrene-1,2-dicarbonitrile?
The IUPAC name of pyrene-1,2-dicarbonitrile (CID 118251571) is pyrene-1,2-dicarbonitrile.
What is the SMILES notation for pyrene-1,2-dicarbonitrile?
The canonical SMILES for pyrene-1,2-dicarbonitrile is N#Cc1cc2ccc3cccc4ccc(c1C#N)c2c34.
What is the InChIKey of pyrene-1,2-dicarbonitrile?
The InChIKey is GDYDKPNLYHRJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8N2/c19-9-14-8-13-5-4-11-2-1-3-12-6-7-15(16(14)10-20)18(13)17(11)12/h1-8H.
What are the key properties of pyrene-1,2-dicarbonitrile?
pyrene-1,2-dicarbonitrile has a molecular weight of 252.28 g/mol, XLogP of 4.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrene-1,2-dicarbonitrile is sourced from PubChem (CID 118251571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).