2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile

C30H10N8 — CID 171050901

About 2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile

2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile (PubChem CID 171050901) has the molecular formula C30H10N8 and a molecular weight of 482.47 g/mol. Its IUPAC name is 2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile
• PubChem CID: 171050901
• Molecular Formula: C30H10N8
• Molecular Weight: 482.47 g/mol
• Exact Mass: 482.10
• IUPAC Name: 2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile
• SMILES: [C-]#[N+]/C(C#N)=C1\c2ccccc2-c2nc3cc4nc5c(nc4cc3nc21)-c1ccccc1C5=C(C#N)C#N
• InChI: InChI=1S/C30H10N8/c1-34-24(14-33)26-17-7-3-5-9-19(17)28-30(26)38-23-11-20-22(10-21(23)36-28)37-29-25(15(12-31)13-32)16-6-2-4-8-18(16)27(29)35-20/h2-11H/b26-24+
• InChIKey: PQWBJSKHLUSUCC-SHHOIMCASA-N
• XLogP: 5.59
• TPSA: 127.29 Ų
• H-Bond Acceptors: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.47
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile?

The IUPAC name of 2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile (CID 171050901) is 2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile?

The canonical SMILES for 2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile is [C-]#[N+]/C(C#N)=C1\c2ccccc2-c2nc3cc4nc5c(nc4cc3nc21)-c1ccccc1C5=C(C#N)C#N.

What is the InChIKey of 2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile?

The InChIKey is PQWBJSKHLUSUCC-SHHOIMCASA-N. The full InChI is InChI=1S/C30H10N8/c1-34-24(14-33)26-17-7-3-5-9-19(17)28-30(26)38-23-11-20-22(10-21(23)36-28)37-29-25(15(12-31)13-32)16-6-2-4-8-18(16)27(29)35-20/h2-11H/b26-24+.

What are the key properties of 2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile?

2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile has a molecular weight of 482.47 g/mol, XLogP of 5.59, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile is sourced from PubChem (CID 171050901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).