(2E)-2-[2-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile

C41H55N3OSi — CID 59687684

About (2E)-2-[2-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile

(2E)-2-[2-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 59687684) has the molecular formula C41H55N3OSi and a molecular weight of 634.00 g/mol. Its IUPAC name is (2E)-2-[2-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[2-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 59687684
• Molecular Formula: C41H55N3OSi
• Molecular Weight: 634.00 g/mol
• Exact Mass: 633.41
• IUPAC Name: (2E)-2-[2-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3C[Si](C)(C)C)OC(C23CCC(CCCCC)(CC2)CC3)=C1
• InChI: InChI=1S/C41H55N3OSi/c1-8-9-10-14-40-15-18-41(19-16-40,20-17-40)37-27-32(36(28-42)43-4)26-33(45-37)12-11-30-24-34-31(29-46(5,6)7)13-22-44-23-21-39(2,3)35(25-30)38(34)44/h11-12,24-27,31H,8-10,13-23,29H2,1-3,5-7H3/b12-11+,36-32+
• InChIKey: FIKDMBCSSSBZFM-WRFLPSHJSA-N
• XLogP: 11.43
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.00
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2E)-2-[2-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile (CID 59687684) is (2E)-2-[2-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2E)-2-[2-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2E)-2-[2-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3C[Si](C)(C)C)OC(C23CCC(CCCCC)(CC2)CC3)=C1.

What is the InChIKey of (2E)-2-[2-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile?

The InChIKey is FIKDMBCSSSBZFM-WRFLPSHJSA-N. The full InChI is InChI=1S/C41H55N3OSi/c1-8-9-10-14-40-15-18-41(19-16-40,20-17-40)37-27-32(36(28-42)43-4)26-33(45-37)12-11-30-24-34-31(29-46(5,6)7)13-22-44-23-21-39(2,3)35(25-30)38(34)44/h11-12,24-27,31H,8-10,13-23,29H2,1-3,5-7H3/b12-11+,36-32+.

What are the key properties of (2E)-2-[2-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile?

(2E)-2-[2-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 634.00 g/mol, XLogP of 11.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 59687684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).