18-isocyano-8-azaheptacyclo[18.2.2.18,15.02,7.06,10.09,14.019,25]pentacosa-2,4,6,9,11,13,15(25),16,18-nonaene-3-carbonitrile

C26H17N3 — CID 171410905

About 18-isocyano-8-azaheptacyclo[18.2.2.18,15.02,7.06,10.09,14.019,25]pentacosa-2,4,6,9,11,13,15(25),16,18-nonaene-3-carbonitrile

18-isocyano-8-azaheptacyclo[18.2.2.18,15.02,7.06,10.09,14.019,25]pentacosa-2,4,6,9,11,13,15(25),16,18-nonaene-3-carbonitrile (PubChem CID 171410905) has the molecular formula C26H17N3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 18-isocyano-8-azaheptacyclo[18.2.2.18,15.02,7.06,10.09,14.019,25]pentacosa-2,4,6,9,11,13,15(25),16,18-nonaene-3-carbonitrile.

Molecular Properties

• Compound Name: 18-isocyano-8-azaheptacyclo[18.2.2.18,15.02,7.06,10.09,14.019,25]pentacosa-2,4,6,9,11,13,15(25),16,18-nonaene-3-carbonitrile
• PubChem CID: 171410905
• Molecular Formula: C26H17N3
• Molecular Weight: 371.44 g/mol
• Exact Mass: 371.14
• IUPAC Name: 18-isocyano-8-azaheptacyclo[18.2.2.18,15.02,7.06,10.09,14.019,25]pentacosa-2,4,6,9,11,13,15(25),16,18-nonaene-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c3cccc4c5ccc(C#N)c6c5n(c2c1C1CCC6CC1)c43
• InChI: InChI=1S/C26H17N3/c1-28-21-12-11-20-18-4-2-3-17-19-10-9-16(13-27)22-14-5-7-15(8-6-14)23(21)26(20)29(24(17)18)25(19)22/h2-4,9-12,14-15H,5-8H2
• InChIKey: ZUZYQOSQZKRJHX-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 32.56 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.44
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-isocyano-8-azaheptacyclo[18.2.2.18,15.02,7.06,10.09,14.019,25]pentacosa-2,4,6,9,11,13,15(25),16,18-nonaene-3-carbonitrile?

The IUPAC name of 18-isocyano-8-azaheptacyclo[18.2.2.18,15.02,7.06,10.09,14.019,25]pentacosa-2,4,6,9,11,13,15(25),16,18-nonaene-3-carbonitrile (CID 171410905) is 18-isocyano-8-azaheptacyclo[18.2.2.18,15.02,7.06,10.09,14.019,25]pentacosa-2,4,6,9,11,13,15(25),16,18-nonaene-3-carbonitrile.

What is the SMILES notation for 18-isocyano-8-azaheptacyclo[18.2.2.18,15.02,7.06,10.09,14.019,25]pentacosa-2,4,6,9,11,13,15(25),16,18-nonaene-3-carbonitrile?

The canonical SMILES for 18-isocyano-8-azaheptacyclo[18.2.2.18,15.02,7.06,10.09,14.019,25]pentacosa-2,4,6,9,11,13,15(25),16,18-nonaene-3-carbonitrile is [C-]#[N+]c1ccc2c3cccc4c5ccc(C#N)c6c5n(c2c1C1CCC6CC1)c43.

What is the InChIKey of 18-isocyano-8-azaheptacyclo[18.2.2.18,15.02,7.06,10.09,14.019,25]pentacosa-2,4,6,9,11,13,15(25),16,18-nonaene-3-carbonitrile?

The InChIKey is ZUZYQOSQZKRJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3/c1-28-21-12-11-20-18-4-2-3-17-19-10-9-16(13-27)22-14-5-7-15(8-6-14)23(21)26(20)29(24(17)18)25(19)22/h2-4,9-12,14-15H,5-8H2.

What are the key properties of 18-isocyano-8-azaheptacyclo[18.2.2.18,15.02,7.06,10.09,14.019,25]pentacosa-2,4,6,9,11,13,15(25),16,18-nonaene-3-carbonitrile?

18-isocyano-8-azaheptacyclo[18.2.2.18,15.02,7.06,10.09,14.019,25]pentacosa-2,4,6,9,11,13,15(25),16,18-nonaene-3-carbonitrile has a molecular weight of 371.44 g/mol, XLogP of 7.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-isocyano-8-azaheptacyclo[18.2.2.18,15.02,7.06,10.09,14.019,25]pentacosa-2,4,6,9,11,13,15(25),16,18-nonaene-3-carbonitrile is sourced from PubChem (CID 171410905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).