6-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2,2,4-trimethyl-1H-quinoline-5-carbaldehyde

C31H47NO3Si2 — CID 11376099

About 6-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2,2,4-trimethyl-1H-quinoline-5-carbaldehyde

6-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2,2,4-trimethyl-1H-quinoline-5-carbaldehyde (PubChem CID 11376099) has the molecular formula C31H47NO3Si2 and a molecular weight of 537.89 g/mol. Its IUPAC name is 6-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2,2,4-trimethyl-1H-quinoline-5-carbaldehyde.

Molecular Properties

• Compound Name: 6-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2,2,4-trimethyl-1H-quinoline-5-carbaldehyde
• PubChem CID: 11376099
• Molecular Formula: C31H47NO3Si2
• Molecular Weight: 537.89 g/mol
• Exact Mass: 537.31
• IUPAC Name: 6-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2,2,4-trimethyl-1H-quinoline-5-carbaldehyde
• SMILES: CC1=CC(C)(C)Nc2ccc(-c3c(O[Si](C)(C)C(C)(C)C)cccc3O[Si](C)(C)C(C)(C)C)c(C=O)c21
• InChI: InChI=1S/C31H47NO3Si2/c1-21-19-31(8,9)32-24-18-17-22(23(20-33)27(21)24)28-25(34-36(10,11)29(2,3)4)15-14-16-26(28)35-37(12,13)30(5,6)7/h14-20,32H,1-13H3
• InChIKey: ZBEFAWZCHYOLTF-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.89
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2,2,4-trimethyl-1H-quinoline-5-carbaldehyde?

The IUPAC name of 6-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2,2,4-trimethyl-1H-quinoline-5-carbaldehyde (CID 11376099) is 6-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2,2,4-trimethyl-1H-quinoline-5-carbaldehyde.

What is the SMILES notation for 6-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2,2,4-trimethyl-1H-quinoline-5-carbaldehyde?

The canonical SMILES for 6-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2,2,4-trimethyl-1H-quinoline-5-carbaldehyde is CC1=CC(C)(C)Nc2ccc(-c3c(O[Si](C)(C)C(C)(C)C)cccc3O[Si](C)(C)C(C)(C)C)c(C=O)c21.

What is the InChIKey of 6-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2,2,4-trimethyl-1H-quinoline-5-carbaldehyde?

The InChIKey is ZBEFAWZCHYOLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO3Si2/c1-21-19-31(8,9)32-24-18-17-22(23(20-33)27(21)24)28-25(34-36(10,11)29(2,3)4)15-14-16-26(28)35-37(12,13)30(5,6)7/h14-20,32H,1-13H3.

What are the key properties of 6-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2,2,4-trimethyl-1H-quinoline-5-carbaldehyde?

6-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2,2,4-trimethyl-1H-quinoline-5-carbaldehyde has a molecular weight of 537.89 g/mol, XLogP of 9.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2,2,4-trimethyl-1H-quinoline-5-carbaldehyde is sourced from PubChem (CID 11376099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).