10,11,12-triisocyano-3,6-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,9-tricarbonitrile

C26H6N8 — CID 140955973

About 10,11,12-triisocyano-3,6-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,9-tricarbonitrile

10,11,12-triisocyano-3,6-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,9-tricarbonitrile (PubChem CID 140955973) has the molecular formula C26H6N8 and a molecular weight of 430.39 g/mol. Its IUPAC name is 10,11,12-triisocyano-3,6-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,9-tricarbonitrile.

Molecular Properties

• Compound Name: 10,11,12-triisocyano-3,6-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,9-tricarbonitrile
• PubChem CID: 140955973
• Molecular Formula: C26H6N8
• Molecular Weight: 430.39 g/mol
• Exact Mass: 430.07
• IUPAC Name: 10,11,12-triisocyano-3,6-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,9-tricarbonitrile
• SMILES: [C-]#[N+]c1c([N+]#[C-])c([N+]#[C-])c2c(c1C#N)c1nc(C#N)c(C#N)nc1c1ccc3ccccc3c12
• InChI: InChI=1S/C26H6N8/c1-30-22-16(10-27)20-21(24(31-2)26(22)32-3)19-14-7-5-4-6-13(14)8-9-15(19)23-25(20)34-18(12-29)17(11-28)33-23/h4-9H
• InChIKey: HKAWHZHIHUWNQB-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 110.23 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.39
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 10,11,12-triisocyano-3,6-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,9-tricarbonitrile?

The IUPAC name of 10,11,12-triisocyano-3,6-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,9-tricarbonitrile (CID 140955973) is 10,11,12-triisocyano-3,6-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,9-tricarbonitrile.

What is the SMILES notation for 10,11,12-triisocyano-3,6-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,9-tricarbonitrile?

The canonical SMILES for 10,11,12-triisocyano-3,6-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,9-tricarbonitrile is [C-]#[N+]c1c([N+]#[C-])c([N+]#[C-])c2c(c1C#N)c1nc(C#N)c(C#N)nc1c1ccc3ccccc3c12.

What is the InChIKey of 10,11,12-triisocyano-3,6-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,9-tricarbonitrile?

The InChIKey is HKAWHZHIHUWNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H6N8/c1-30-22-16(10-27)20-21(24(31-2)26(22)32-3)19-14-7-5-4-6-13(14)8-9-15(19)23-25(20)34-18(12-29)17(11-28)33-23/h4-9H.

What are the key properties of 10,11,12-triisocyano-3,6-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,9-tricarbonitrile?

10,11,12-triisocyano-3,6-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,9-tricarbonitrile has a molecular weight of 430.39 g/mol, XLogP of 6.36, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10,11,12-triisocyano-3,6-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,9-tricarbonitrile is sourced from PubChem (CID 140955973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).