1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarbonitrile

C24H16N2O — CID 22016377

IUPAC1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarbonitrile
SMILESN#CC1C(C#N)C2(c3ccccc3)OC1(c1ccccc1)c1ccccc12
InChIInChI=1S/C24H16N2O/c25-15-21-22(16-26)24(18-11-5-2-6-12-18)20-14-8-7-13-19(20)23(21,27-24)17-9-3-1-4-10-17/h1-14,21-22H
InChIKeyBALALFWWPFJGOT-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.50
Rot. Bonds2

About 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarbonitrile

1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarbonitrile (PubChem CID 22016377) has the molecular formula C24H16N2O and a molecular weight of 348.41 g/mol. Its IUPAC name is 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarbonitrile.

Molecular Properties

Compound Name1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarbonitrile
PubChem CID22016377
Molecular FormulaC24H16N2O
Molecular Weight348.41 g/mol
Exact Mass348.13
IUPAC Name1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarbonitrile
SMILESN#CC1C(C#N)C2(c3ccccc3)OC1(c1ccccc1)c1ccccc12
InChIInChI=1S/C24H16N2O/c25-15-21-22(16-26)24(18-11-5-2-6-12-18)20-14-8-7-13-19(20)23(21,27-24)17-9-3-1-4-10-17/h1-14,21-22H
InChIKeyBALALFWWPFJGOT-UHFFFAOYSA-N
XLogP4.50
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-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 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarbonitrile?
The IUPAC name of 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarbonitrile (CID 22016377) is 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarbonitrile.
What is the SMILES notation for 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarbonitrile?
The canonical SMILES for 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarbonitrile is N#CC1C(C#N)C2(c3ccccc3)OC1(c1ccccc1)c1ccccc12.
What is the InChIKey of 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarbonitrile?
The InChIKey is BALALFWWPFJGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O/c25-15-21-22(16-26)24(18-11-5-2-6-12-18)20-14-8-7-13-19(20)23(21,27-24)17-9-3-1-4-10-17/h1-14,21-22H.
What are the key properties of 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarbonitrile?
1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarbonitrile has a molecular weight of 348.41 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarbonitrile is sourced from PubChem (CID 22016377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).