9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-4,5-dicarbonitrile

C23H11N3 — CID 139436460

About 9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-4,5-dicarbonitrile

9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-4,5-dicarbonitrile (PubChem CID 139436460) has the molecular formula C23H11N3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-4,5-dicarbonitrile.

Molecular Properties

• Compound Name: 9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-4,5-dicarbonitrile
• PubChem CID: 139436460
• Molecular Formula: C23H11N3
• Molecular Weight: 329.36 g/mol
• Exact Mass: 329.10
• IUPAC Name: 9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-4,5-dicarbonitrile
• SMILES: N#Cc1cc2c(cc1C#N)c1ncccc1c1c3ccccc3ccc21
• InChI: InChI=1S/C23H11N3/c24-12-15-10-20-18-8-7-14-4-1-2-5-17(14)22(18)19-6-3-9-26-23(19)21(20)11-16(15)13-25/h1-11H
• InChIKey: AUVUCQVPURBNKB-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 60.47 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	329.36
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-4,5-dicarbonitrile?

The IUPAC name of 9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-4,5-dicarbonitrile (CID 139436460) is 9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-4,5-dicarbonitrile.

What is the SMILES notation for 9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-4,5-dicarbonitrile?

The canonical SMILES for 9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-4,5-dicarbonitrile is N#Cc1cc2c(cc1C#N)c1ncccc1c1c3ccccc3ccc21.

What is the InChIKey of 9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-4,5-dicarbonitrile?

The InChIKey is AUVUCQVPURBNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11N3/c24-12-15-10-20-18-8-7-14-4-1-2-5-17(14)22(18)19-6-3-9-26-23(19)21(20)11-16(15)13-25/h1-11H.

What are the key properties of 9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-4,5-dicarbonitrile?

9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-4,5-dicarbonitrile has a molecular weight of 329.36 g/mol, XLogP of 5.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-4,5-dicarbonitrile is sourced from PubChem (CID 139436460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).