24-isocyano-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene-22-carbonitrile

C26H12N4 — CID 162773130

About 24-isocyano-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene-22-carbonitrile

24-isocyano-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene-22-carbonitrile (PubChem CID 162773130) has the molecular formula C26H12N4 and a molecular weight of 380.41 g/mol. Its IUPAC name is 24-isocyano-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene-22-carbonitrile.

Molecular Properties

• Compound Name: 24-isocyano-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene-22-carbonitrile
• PubChem CID: 162773130
• Molecular Formula: C26H12N4
• Molecular Weight: 380.41 g/mol
• Exact Mass: 380.11
• IUPAC Name: 24-isocyano-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene-22-carbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc2nc3c4ccccc4c4ccc5ccccc5c4c3nc12
• InChI: InChI=1S/C26H12N4/c1-28-21-12-15(14-27)13-22-25(21)30-26-23-17-7-3-2-6-16(17)10-11-19(23)18-8-4-5-9-20(18)24(26)29-22/h2-13H
• InChIKey: VWVOZDQMKCYDLX-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 53.93 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.41
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24-isocyano-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene-22-carbonitrile?

The IUPAC name of 24-isocyano-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene-22-carbonitrile (CID 162773130) is 24-isocyano-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene-22-carbonitrile.

What is the SMILES notation for 24-isocyano-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene-22-carbonitrile?

The canonical SMILES for 24-isocyano-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene-22-carbonitrile is [C-]#[N+]c1cc(C#N)cc2nc3c4ccccc4c4ccc5ccccc5c4c3nc12.

What is the InChIKey of 24-isocyano-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene-22-carbonitrile?

The InChIKey is VWVOZDQMKCYDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12N4/c1-28-21-12-15(14-27)13-22-25(21)30-26-23-17-7-3-2-6-16(17)10-11-19(23)18-8-4-5-9-20(18)24(26)29-22/h2-13H.

What are the key properties of 24-isocyano-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene-22-carbonitrile?

24-isocyano-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene-22-carbonitrile has a molecular weight of 380.41 g/mol, XLogP of 6.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-isocyano-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene-22-carbonitrile is sourced from PubChem (CID 162773130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).