bis(2,2,2-trifluoroethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate

C34H46F6O6Si2 — CID 71580250

About bis(2,2,2-trifluoroethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate

bis(2,2,2-trifluoroethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate (PubChem CID 71580250) has the molecular formula C34H46F6O6Si2 and a molecular weight of 720.90 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate.

Molecular Properties

• Compound Name: bis(2,2,2-trifluoroethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate
• PubChem CID: 71580250
• Molecular Formula: C34H46F6O6Si2
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.27
• IUPAC Name: bis(2,2,2-trifluoroethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc(C2C(C(=O)OCC(F)(F)F)C(c3ccc(O[Si](C)(C)C(C)(C)C)cc3)C2C(=O)OCC(F)(F)F)cc1
• InChI: InChI=1S/C34H46F6O6Si2/c1-31(2,3)47(7,8)45-23-15-11-21(12-16-23)25-27(29(41)43-19-33(35,36)37)26(28(25)30(42)44-20-34(38,39)40)22-13-17-24(18-14-22)46-48(9,10)32(4,5)6/h11-18,25-28H,19-20H2,1-10H3
• InChIKey: AGZIGGCDTBLWPF-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.90
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate?

The IUPAC name of bis(2,2,2-trifluoroethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate (CID 71580250) is bis(2,2,2-trifluoroethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate.

What is the SMILES notation for bis(2,2,2-trifluoroethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate?

The canonical SMILES for bis(2,2,2-trifluoroethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate is CC(C)(C)[Si](C)(C)Oc1ccc(C2C(C(=O)OCC(F)(F)F)C(c3ccc(O[Si](C)(C)C(C)(C)C)cc3)C2C(=O)OCC(F)(F)F)cc1.

What is the InChIKey of bis(2,2,2-trifluoroethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate?

The InChIKey is AGZIGGCDTBLWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F6O6Si2/c1-31(2,3)47(7,8)45-23-15-11-21(12-16-23)25-27(29(41)43-19-33(35,36)37)26(28(25)30(42)44-20-34(38,39)40)22-13-17-24(18-14-22)46-48(9,10)32(4,5)6/h11-18,25-28H,19-20H2,1-10H3.

What are the key properties of bis(2,2,2-trifluoroethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate?

bis(2,2,2-trifluoroethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate has a molecular weight of 720.90 g/mol, XLogP of 9.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,2,2-trifluoroethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 71580250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).