4-phenylpentacyclo[6.4.0.02,5.03,7.04,6]dodeca-1(12),8,10-triene-9,12-dicarbonitrile

C20H12N2 — CID 102395953

IUPAC4-phenylpentacyclo[6.4.0.02,5.03,7.04,6]dodeca-1(12),8,10-triene-9,12-dicarbonitrile
SMILESN#Cc1ccc(C#N)c2c1C1C3C2C2C1C32c1ccccc1
InChIInChI=1S/C20H12N2/c21-8-10-6-7-11(9-22)14-13(10)15-17-16(14)19-18(15)20(17,19)12-4-2-1-3-5-12/h1-7,15-19H
InChIKeyWDFRFJSARRSIFY-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.44
Rot. Bonds1

About 4-phenylpentacyclo[6.4.0.02,5.03,7.04,6]dodeca-1(12),8,10-triene-9,12-dicarbonitrile

4-phenylpentacyclo[6.4.0.02,5.03,7.04,6]dodeca-1(12),8,10-triene-9,12-dicarbonitrile (PubChem CID 102395953) has the molecular formula C20H12N2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-phenylpentacyclo[6.4.0.02,5.03,7.04,6]dodeca-1(12),8,10-triene-9,12-dicarbonitrile.

Molecular Properties

Compound Name4-phenylpentacyclo[6.4.0.02,5.03,7.04,6]dodeca-1(12),8,10-triene-9,12-dicarbonitrile
PubChem CID102395953
Molecular FormulaC20H12N2
Molecular Weight280.33 g/mol
Exact Mass280.10
IUPAC Name4-phenylpentacyclo[6.4.0.02,5.03,7.04,6]dodeca-1(12),8,10-triene-9,12-dicarbonitrile
SMILESN#Cc1ccc(C#N)c2c1C1C3C2C2C1C32c1ccccc1
InChIInChI=1S/C20H12N2/c21-8-10-6-7-11(9-22)14-13(10)15-17-16(14)19-18(15)20(17,19)12-4-2-1-3-5-12/h1-7,15-19H
InChIKeyWDFRFJSARRSIFY-UHFFFAOYSA-N
XLogP3.44
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-phenylpentacyclo[6.4.0.02,5.03,7.04,6]dodeca-1(12),8,10-triene-9,12-dicarbonitrile 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-phenylpentacyclo[6.4.0.02,5.03,7.04,6]dodeca-1(12),8,10-triene-9,12-dicarbonitrile?
The IUPAC name of 4-phenylpentacyclo[6.4.0.02,5.03,7.04,6]dodeca-1(12),8,10-triene-9,12-dicarbonitrile (CID 102395953) is 4-phenylpentacyclo[6.4.0.02,5.03,7.04,6]dodeca-1(12),8,10-triene-9,12-dicarbonitrile.
What is the SMILES notation for 4-phenylpentacyclo[6.4.0.02,5.03,7.04,6]dodeca-1(12),8,10-triene-9,12-dicarbonitrile?
The canonical SMILES for 4-phenylpentacyclo[6.4.0.02,5.03,7.04,6]dodeca-1(12),8,10-triene-9,12-dicarbonitrile is N#Cc1ccc(C#N)c2c1C1C3C2C2C1C32c1ccccc1.
What is the InChIKey of 4-phenylpentacyclo[6.4.0.02,5.03,7.04,6]dodeca-1(12),8,10-triene-9,12-dicarbonitrile?
The InChIKey is WDFRFJSARRSIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2/c21-8-10-6-7-11(9-22)14-13(10)15-17-16(14)19-18(15)20(17,19)12-4-2-1-3-5-12/h1-7,15-19H.
What are the key properties of 4-phenylpentacyclo[6.4.0.02,5.03,7.04,6]dodeca-1(12),8,10-triene-9,12-dicarbonitrile?
4-phenylpentacyclo[6.4.0.02,5.03,7.04,6]dodeca-1(12),8,10-triene-9,12-dicarbonitrile has a molecular weight of 280.33 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylpentacyclo[6.4.0.02,5.03,7.04,6]dodeca-1(12),8,10-triene-9,12-dicarbonitrile is sourced from PubChem (CID 102395953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).