trimethyl-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]silane

C35H53NO4Si — CID 10627055

About trimethyl-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]silane

trimethyl-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]silane (PubChem CID 10627055) has the molecular formula C35H53NO4Si and a molecular weight of 579.90 g/mol. Its IUPAC name is trimethyl-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]silane.

Molecular Properties

• Compound Name: trimethyl-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]silane
• PubChem CID: 10627055
• Molecular Formula: C35H53NO4Si
• Molecular Weight: 579.90 g/mol
• Exact Mass: 579.37
• IUPAC Name: trimethyl-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]silane
• SMILES: C=C(c1cc(OCCCCCCCC)c(/C=C/c2ccc([N+](=O)[O-])cc2)cc1OCCCCCCCC)[Si](C)(C)C
• InChI: InChI=1S/C35H53NO4Si/c1-7-9-11-13-15-17-25-39-34-28-33(29(3)41(4,5)6)35(40-26-18-16-14-12-10-8-2)27-31(34)22-19-30-20-23-32(24-21-30)36(37)38/h19-24,27-28H,3,7-18,25-26H2,1-2,4-6H3/b22-19+
• InChIKey: WOKPAKMSJPUOEU-ZBJSNUHESA-N
• XLogP: 11.13
• TPSA: 61.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.90
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]silane?

The IUPAC name of trimethyl-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]silane (CID 10627055) is trimethyl-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]silane.

What is the SMILES notation for trimethyl-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]silane?

The canonical SMILES for trimethyl-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]silane is C=C(c1cc(OCCCCCCCC)c(/C=C/c2ccc([N+](=O)[O-])cc2)cc1OCCCCCCCC)[Si](C)(C)C.

What is the InChIKey of trimethyl-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]silane?

The InChIKey is WOKPAKMSJPUOEU-ZBJSNUHESA-N. The full InChI is InChI=1S/C35H53NO4Si/c1-7-9-11-13-15-17-25-39-34-28-33(29(3)41(4,5)6)35(40-26-18-16-14-12-10-8-2)27-31(34)22-19-30-20-23-32(24-21-30)36(37)38/h19-24,27-28H,3,7-18,25-26H2,1-2,4-6H3/b22-19+.

What are the key properties of trimethyl-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]silane?

trimethyl-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]silane has a molecular weight of 579.90 g/mol, XLogP of 11.13, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]silane is sourced from PubChem (CID 10627055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).