5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-12-carbonitrile

C21H16N2 — CID 10063163

IUPAC5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-12-carbonitrile
SMILESN#Cc1cccc2c1CCc1ncc(-c3ccccc3)cc1C2
InChIInChI=1S/C21H16N2/c22-13-17-8-4-7-16-11-18-12-19(15-5-2-1-3-6-15)14-23-21(18)10-9-20(16)17/h1-8,12,14H,9-11H2
InChIKeyAAESUDNQMFKPOQ-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.31
Rot. Bonds1

About 5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-12-carbonitrile

5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-12-carbonitrile (PubChem CID 10063163) has the molecular formula C21H16N2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-12-carbonitrile.

Molecular Properties

Compound Name5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-12-carbonitrile
PubChem CID10063163
Molecular FormulaC21H16N2
Molecular Weight296.37 g/mol
Exact Mass296.13
IUPAC Name5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-12-carbonitrile
SMILESN#Cc1cccc2c1CCc1ncc(-c3ccccc3)cc1C2
InChIInChI=1S/C21H16N2/c22-13-17-8-4-7-16-11-18-12-19(15-5-2-1-3-6-15)14-23-21(18)10-9-20(16)17/h1-8,12,14H,9-11H2
InChIKeyAAESUDNQMFKPOQ-UHFFFAOYSA-N
XLogP4.31
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-12-carbonitrile?
The IUPAC name of 5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-12-carbonitrile (CID 10063163) is 5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-12-carbonitrile.
What is the SMILES notation for 5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-12-carbonitrile?
The canonical SMILES for 5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-12-carbonitrile is N#Cc1cccc2c1CCc1ncc(-c3ccccc3)cc1C2.
What is the InChIKey of 5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-12-carbonitrile?
The InChIKey is AAESUDNQMFKPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2/c22-13-17-8-4-7-16-11-18-12-19(15-5-2-1-3-6-15)14-23-21(18)10-9-20(16)17/h1-8,12,14H,9-11H2.
What are the key properties of 5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-12-carbonitrile?
5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-12-carbonitrile has a molecular weight of 296.37 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-12-carbonitrile is sourced from PubChem (CID 10063163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).