(17E)-17-[cyano(isocyano)methylidene]-14-(2-phenylphenyl)-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile

C30H12N8 — CID 172528133

About (17E)-17-[cyano(isocyano)methylidene]-14-(2-phenylphenyl)-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile

(17E)-17-[cyano(isocyano)methylidene]-14-(2-phenylphenyl)-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile (PubChem CID 172528133) has the molecular formula C30H12N8 and a molecular weight of 484.48 g/mol. Its IUPAC name is (17E)-17-[cyano(isocyano)methylidene]-14-(2-phenylphenyl)-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile.

Molecular Properties

• Compound Name: (17E)-17-[cyano(isocyano)methylidene]-14-(2-phenylphenyl)-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile
• PubChem CID: 172528133
• Molecular Formula: C30H12N8
• Molecular Weight: 484.48 g/mol
• Exact Mass: 484.12
• IUPAC Name: (17E)-17-[cyano(isocyano)methylidene]-14-(2-phenylphenyl)-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1\c2cc(-c3ccccc3-c3ccccc3)ccc2-c2nc3nc(C#N)c(C#N)nc3nc21
• InChI: InChI=1S/C30H12N8/c1-34-25(16-33)26-22-13-18(20-10-6-5-9-19(20)17-7-3-2-4-8-17)11-12-21(22)27-28(26)38-30-29(37-27)35-23(14-31)24(15-32)36-30/h2-13H/b26-25+
• InChIKey: BGFZDMDNUVPWJB-OCEACIFDSA-N
• XLogP: 5.68
• TPSA: 127.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.48
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (17E)-17-[cyano(isocyano)methylidene]-14-(2-phenylphenyl)-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile?

The IUPAC name of (17E)-17-[cyano(isocyano)methylidene]-14-(2-phenylphenyl)-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile (CID 172528133) is (17E)-17-[cyano(isocyano)methylidene]-14-(2-phenylphenyl)-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile.

What is the SMILES notation for (17E)-17-[cyano(isocyano)methylidene]-14-(2-phenylphenyl)-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile?

The canonical SMILES for (17E)-17-[cyano(isocyano)methylidene]-14-(2-phenylphenyl)-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile is [C-]#[N+]/C(C#N)=C1\c2cc(-c3ccccc3-c3ccccc3)ccc2-c2nc3nc(C#N)c(C#N)nc3nc21.

What is the InChIKey of (17E)-17-[cyano(isocyano)methylidene]-14-(2-phenylphenyl)-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile?

The InChIKey is BGFZDMDNUVPWJB-OCEACIFDSA-N. The full InChI is InChI=1S/C30H12N8/c1-34-25(16-33)26-22-13-18(20-10-6-5-9-19(20)17-7-3-2-4-8-17)11-12-21(22)27-28(26)38-30-29(37-27)35-23(14-31)24(15-32)36-30/h2-13H/b26-25+.

What are the key properties of (17E)-17-[cyano(isocyano)methylidene]-14-(2-phenylphenyl)-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile?

(17E)-17-[cyano(isocyano)methylidene]-14-(2-phenylphenyl)-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile has a molecular weight of 484.48 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (17E)-17-[cyano(isocyano)methylidene]-14-(2-phenylphenyl)-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile is sourced from PubChem (CID 172528133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).