2-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)benzene-1,3-dicarbonitrile

C28H15N3 — CID 121324496

About 2-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)benzene-1,3-dicarbonitrile

2-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)benzene-1,3-dicarbonitrile (PubChem CID 121324496) has the molecular formula C28H15N3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)benzene-1,3-dicarbonitrile
• PubChem CID: 121324496
• Molecular Formula: C28H15N3
• Molecular Weight: 393.45 g/mol
• Exact Mass: 393.13
• IUPAC Name: 2-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cccc(C#N)c1-n1c2ccccc2c2c3ccccc3c3ccccc3c21
• InChI: InChI=1S/C28H15N3/c29-16-18-8-7-9-19(17-30)27(18)31-25-15-6-5-14-24(25)26-22-12-3-1-10-20(22)21-11-2-4-13-23(21)28(26)31/h1-15H
• InChIKey: IJNOOSAGXQZCNR-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 52.51 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.45
LogP ≤ 5	6.83
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 2-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)benzene-1,3-dicarbonitrile?

The IUPAC name of 2-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)benzene-1,3-dicarbonitrile (CID 121324496) is 2-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)benzene-1,3-dicarbonitrile?

The canonical SMILES for 2-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)benzene-1,3-dicarbonitrile is N#Cc1cccc(C#N)c1-n1c2ccccc2c2c3ccccc3c3ccccc3c21.

What is the InChIKey of 2-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)benzene-1,3-dicarbonitrile?

The InChIKey is IJNOOSAGXQZCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15N3/c29-16-18-8-7-9-19(17-30)27(18)31-25-15-6-5-14-24(25)26-22-12-3-1-10-20(22)21-11-2-4-13-23(21)28(26)31/h1-15H.

What are the key properties of 2-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)benzene-1,3-dicarbonitrile?

2-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)benzene-1,3-dicarbonitrile has a molecular weight of 393.45 g/mol, XLogP of 6.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 121324496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).