5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-12-carbonitrile

C21H14N2 — CID 10266457

IUPAC5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-12-carbonitrile
SMILESN#Cc1cccc2c1C=Cc1ncc(-c3ccccc3)cc1C2
InChIInChI=1S/C21H14N2/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/h1-10,12,14H,11H2
InChIKeyNDBXZLRWPOAYSZ-UHFFFAOYSA-N
MW294.36 g/mol
LogP4.69
Rot. Bonds1

About 5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-12-carbonitrile

5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-12-carbonitrile (PubChem CID 10266457) has the molecular formula C21H14N2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-12-carbonitrile.

Molecular Properties

Compound Name5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-12-carbonitrile
PubChem CID10266457
Molecular FormulaC21H14N2
Molecular Weight294.36 g/mol
Exact Mass294.12
IUPAC Name5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-12-carbonitrile
SMILESN#Cc1cccc2c1C=Cc1ncc(-c3ccccc3)cc1C2
InChIInChI=1S/C21H14N2/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/h1-10,12,14H,11H2
InChIKeyNDBXZLRWPOAYSZ-UHFFFAOYSA-N
XLogP4.69
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 54.69
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),4,6,9,12,14-heptaene-12-carbonitrile?
The IUPAC name of 5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-12-carbonitrile (CID 10266457) is 5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-12-carbonitrile.
What is the SMILES notation for 5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-12-carbonitrile?
The canonical SMILES for 5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-12-carbonitrile is N#Cc1cccc2c1C=Cc1ncc(-c3ccccc3)cc1C2.
What is the InChIKey of 5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-12-carbonitrile?
The InChIKey is NDBXZLRWPOAYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2/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/h1-10,12,14H,11H2.
What are the key properties of 5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-12-carbonitrile?
5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-12-carbonitrile has a molecular weight of 294.36 g/mol, XLogP of 4.69, 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),4,6,9,12,14-heptaene-12-carbonitrile is sourced from PubChem (CID 10266457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).