(2E)-2-[6-[tert-butyl(diphenyl)silyl]oxy-7-prop-2-enyl-2,3-dihydroinden-1-ylidene]acetonitrile

C30H31NOSi — CID 50993085

About (2E)-2-[6-[tert-butyl(diphenyl)silyl]oxy-7-prop-2-enyl-2,3-dihydroinden-1-ylidene]acetonitrile

(2E)-2-[6-[tert-butyl(diphenyl)silyl]oxy-7-prop-2-enyl-2,3-dihydroinden-1-ylidene]acetonitrile (PubChem CID 50993085) has the molecular formula C30H31NOSi and a molecular weight of 449.67 g/mol. Its IUPAC name is (2E)-2-[6-[tert-butyl(diphenyl)silyl]oxy-7-prop-2-enyl-2,3-dihydroinden-1-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[6-[tert-butyl(diphenyl)silyl]oxy-7-prop-2-enyl-2,3-dihydroinden-1-ylidene]acetonitrile
• PubChem CID: 50993085
• Molecular Formula: C30H31NOSi
• Molecular Weight: 449.67 g/mol
• Exact Mass: 449.22
• IUPAC Name: (2E)-2-[6-[tert-butyl(diphenyl)silyl]oxy-7-prop-2-enyl-2,3-dihydroinden-1-ylidene]acetonitrile
• SMILES: C=CCc1c(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)ccc2c1/C(=C/C#N)CC2
• InChI: InChI=1S/C30H31NOSi/c1-5-12-27-28(20-19-23-17-18-24(21-22-31)29(23)27)32-33(30(2,3)4,25-13-8-6-9-14-25)26-15-10-7-11-16-26/h5-11,13-16,19-21H,1,12,17-18H2,2-4H3/b24-21+
• InChIKey: GLQRBWDKVCOUDC-DARPEHSRSA-N
• XLogP: 6.21
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.67
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[6-[tert-butyl(diphenyl)silyl]oxy-7-prop-2-enyl-2,3-dihydroinden-1-ylidene]acetonitrile?

The IUPAC name of (2E)-2-[6-[tert-butyl(diphenyl)silyl]oxy-7-prop-2-enyl-2,3-dihydroinden-1-ylidene]acetonitrile (CID 50993085) is (2E)-2-[6-[tert-butyl(diphenyl)silyl]oxy-7-prop-2-enyl-2,3-dihydroinden-1-ylidene]acetonitrile.

What is the SMILES notation for (2E)-2-[6-[tert-butyl(diphenyl)silyl]oxy-7-prop-2-enyl-2,3-dihydroinden-1-ylidene]acetonitrile?

The canonical SMILES for (2E)-2-[6-[tert-butyl(diphenyl)silyl]oxy-7-prop-2-enyl-2,3-dihydroinden-1-ylidene]acetonitrile is C=CCc1c(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)ccc2c1/C(=C/C#N)CC2.

What is the InChIKey of (2E)-2-[6-[tert-butyl(diphenyl)silyl]oxy-7-prop-2-enyl-2,3-dihydroinden-1-ylidene]acetonitrile?

The InChIKey is GLQRBWDKVCOUDC-DARPEHSRSA-N. The full InChI is InChI=1S/C30H31NOSi/c1-5-12-27-28(20-19-23-17-18-24(21-22-31)29(23)27)32-33(30(2,3)4,25-13-8-6-9-14-25)26-15-10-7-11-16-26/h5-11,13-16,19-21H,1,12,17-18H2,2-4H3/b24-21+.

What are the key properties of (2E)-2-[6-[tert-butyl(diphenyl)silyl]oxy-7-prop-2-enyl-2,3-dihydroinden-1-ylidene]acetonitrile?

(2E)-2-[6-[tert-butyl(diphenyl)silyl]oxy-7-prop-2-enyl-2,3-dihydroinden-1-ylidene]acetonitrile has a molecular weight of 449.67 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[6-[tert-butyl(diphenyl)silyl]oxy-7-prop-2-enyl-2,3-dihydroinden-1-ylidene]acetonitrile is sourced from PubChem (CID 50993085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).