(2E)-2-[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-ethenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile

C25H23N3 — CID 123713956

About (2E)-2-[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-ethenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile

(2E)-2-[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-ethenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 123713956) has the molecular formula C25H23N3 and a molecular weight of 365.48 g/mol. Its IUPAC name is (2E)-2-[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-ethenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-ethenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 123713956
• Molecular Formula: C25H23N3
• Molecular Weight: 365.48 g/mol
• Exact Mass: 365.19
• IUPAC Name: (2E)-2-[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-ethenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1\C=C(C=C)CC(/C=C/c2cc3c4c(c2)CCCN4CCC3)=C1
• InChI: InChI=1S/C25H23N3/c1-3-18-12-19(16-23(13-18)24(17-26)27-2)8-9-20-14-21-6-4-10-28-11-5-7-22(15-20)25(21)28/h3,8-9,13-16H,1,4-7,10-12H2/b9-8+,24-23+
• InChIKey: AXCXSQAMINDGMQ-FXABLKCNSA-N
• XLogP: 5.54
• TPSA: 31.39 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.48
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 (2E)-2-[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-ethenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2E)-2-[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-ethenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (CID 123713956) is (2E)-2-[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-ethenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2E)-2-[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-ethenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2E)-2-[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-ethenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(C=C)CC(/C=C/c2cc3c4c(c2)CCCN4CCC3)=C1.

What is the InChIKey of (2E)-2-[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-ethenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is AXCXSQAMINDGMQ-FXABLKCNSA-N. The full InChI is InChI=1S/C25H23N3/c1-3-18-12-19(16-23(13-18)24(17-26)27-2)8-9-20-14-21-6-4-10-28-11-5-7-22(15-20)25(21)28/h3,8-9,13-16H,1,4-7,10-12H2/b9-8+,24-23+.

What are the key properties of (2E)-2-[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-ethenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?

(2E)-2-[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-ethenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 365.48 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-ethenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 123713956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).