2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile

C26H25N3 — CID 100943340

IUPAC2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C/C=C/C=C/C=C/C=C/c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C26H25N3/c27-20-23(21-28)13-9-7-5-3-1-2-4-6-8-12-22-18-24-14-10-16-29-17-11-15-25(19-22)26(24)29/h1-9,12-13,18-19H,10-11,14-17H2/b2-1+,5-3+,6-4+,9-7+,12-8+
InChIKeyXXACCWWPRPQMMO-HRSXKOMBSA-N
MW379.51 g/mol
LogP5.60
Rot. Bonds6

About 2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile

2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile (PubChem CID 100943340) has the molecular formula C26H25N3 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile
PubChem CID100943340
Molecular FormulaC26H25N3
Molecular Weight379.51 g/mol
Exact Mass379.20
IUPAC Name2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C/C=C/C=C/C=C/C=C/c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C26H25N3/c27-20-23(21-28)13-9-7-5-3-1-2-4-6-8-12-22-18-24-14-10-16-29-17-11-15-25(19-22)26(24)29/h1-9,12-13,18-19H,10-11,14-17H2/b2-1+,5-3+,6-4+,9-7+,12-8+
InChIKeyXXACCWWPRPQMMO-HRSXKOMBSA-N
XLogP5.60
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.51
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile with MolForge

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Related Compounds

7-[(E)-prop-1-enyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 70142085
(2E,4E,6E,8E,10E,12E)-13-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4,9-dimethyltrideca-2,4,6,8,10,12-hexaenal
CID 100991652
7-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene
CID 73177597
7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 58545386
2-[[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)thiophen-2-yl]methylidene]propanedinitrile
CID 154721552
2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile
CID 575621
(E)-1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]methanimine
CID 21029087
2-[6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2-methyl-2,3-dihydropyran-4-ylidene]propanedinitrile
CID 100943816
(2Z)-2-[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2H-pyran-5-ylidene]-2-isocyanoacetonitrile
CID 59123579
(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 18720996
(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
7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrobromide
CID 21161176

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile?
The IUPAC name of 2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile (CID 100943340) is 2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile?
The canonical SMILES for 2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile is N#CC(C#N)=C/C=C/C=C/C=C/C=C/C=C/c1cc2c3c(c1)CCCN3CCC2.
What is the InChIKey of 2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile?
The InChIKey is XXACCWWPRPQMMO-HRSXKOMBSA-N. The full InChI is InChI=1S/C26H25N3/c27-20-23(21-28)13-9-7-5-3-1-2-4-6-8-12-22-18-24-14-10-16-29-17-11-15-25(19-22)26(24)29/h1-9,12-13,18-19H,10-11,14-17H2/b2-1+,5-3+,6-4+,9-7+,12-8+.
What are the key properties of 2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile?
2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile has a molecular weight of 379.51 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile is sourced from PubChem (CID 100943340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).