2-[[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylphenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile

C38H50N4O4Si2 — CID 156803772

About 2-[[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylphenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile

2-[[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylphenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile (PubChem CID 156803772) has the molecular formula C38H50N4O4Si2 and a molecular weight of 683.01 g/mol. Its IUPAC name is 2-[[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylphenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylphenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile
• PubChem CID: 156803772
• Molecular Formula: C38H50N4O4Si2
• Molecular Weight: 683.01 g/mol
• Exact Mass: 682.34
• IUPAC Name: 2-[[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylphenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile
• SMILES: CCc1cc(-c2nnn(Cc3ccccc3C#N)c2-c2ccc3c(c2)OCCO3)c(O[Si](C)(C)C(C)(C)C)cc1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C38H50N4O4Si2/c1-12-26-21-30(33(46-48(10,11)38(5,6)7)23-32(26)45-47(8,9)37(2,3)4)35-36(27-17-18-31-34(22-27)44-20-19-43-31)42(41-40-35)25-29-16-14-13-15-28(29)24-39/h13-18,21-23H,12,19-20,25H2,1-11H3
• InChIKey: FLIMSIMLJNJRTK-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 91.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.01
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylphenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile?

The IUPAC name of 2-[[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylphenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile (CID 156803772) is 2-[[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylphenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylphenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylphenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile is CCc1cc(-c2nnn(Cc3ccccc3C#N)c2-c2ccc3c(c2)OCCO3)c(O[Si](C)(C)C(C)(C)C)cc1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-[[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylphenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile?

The InChIKey is FLIMSIMLJNJRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O4Si2/c1-12-26-21-30(33(46-48(10,11)38(5,6)7)23-32(26)45-47(8,9)37(2,3)4)35-36(27-17-18-31-34(22-27)44-20-19-43-31)42(41-40-35)25-29-16-14-13-15-28(29)24-39/h13-18,21-23H,12,19-20,25H2,1-11H3.

What are the key properties of 2-[[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylphenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile?

2-[[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylphenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile has a molecular weight of 683.01 g/mol, XLogP of 9.63, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylphenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 156803772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).