4,5,10-triisocyano-9,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-11-carbonitrile

C24H8N6 — CID 140956153

About 4,5,10-triisocyano-9,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-11-carbonitrile

4,5,10-triisocyano-9,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-11-carbonitrile (PubChem CID 140956153) has the molecular formula C24H8N6 and a molecular weight of 380.37 g/mol. Its IUPAC name is 4,5,10-triisocyano-9,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-11-carbonitrile.

Molecular Properties

• Compound Name: 4,5,10-triisocyano-9,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-11-carbonitrile
• PubChem CID: 140956153
• Molecular Formula: C24H8N6
• Molecular Weight: 380.37 g/mol
• Exact Mass: 380.08
• IUPAC Name: 4,5,10-triisocyano-9,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-11-carbonitrile
• SMILES: [C-]#[N+]c1cc2c(cc1[N+]#[C-])c1nc([N+]#[C-])c(C#N)nc1c1c3ccccc3ccc21
• InChI: InChI=1S/C24H8N6/c1-26-18-10-16-15-9-8-13-6-4-5-7-14(13)21(15)23-22(17(16)11-19(18)27-2)30-24(28-3)20(12-25)29-23/h4-11H
• InChIKey: WFQLYNRSEFAYCJ-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 62.65 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.37
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5,10-triisocyano-9,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-11-carbonitrile?

The IUPAC name of 4,5,10-triisocyano-9,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-11-carbonitrile (CID 140956153) is 4,5,10-triisocyano-9,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-11-carbonitrile.

What is the SMILES notation for 4,5,10-triisocyano-9,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-11-carbonitrile?

The canonical SMILES for 4,5,10-triisocyano-9,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-11-carbonitrile is [C-]#[N+]c1cc2c(cc1[N+]#[C-])c1nc([N+]#[C-])c(C#N)nc1c1c3ccccc3ccc21.

What is the InChIKey of 4,5,10-triisocyano-9,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-11-carbonitrile?

The InChIKey is WFQLYNRSEFAYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H8N6/c1-26-18-10-16-15-9-8-13-6-4-5-7-14(13)21(15)23-22(17(16)11-19(18)27-2)30-24(28-3)20(12-25)29-23/h4-11H.

What are the key properties of 4,5,10-triisocyano-9,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-11-carbonitrile?

4,5,10-triisocyano-9,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-11-carbonitrile has a molecular weight of 380.37 g/mol, XLogP of 6.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,10-triisocyano-9,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-11-carbonitrile is sourced from PubChem (CID 140956153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).