2-(2-bicyclo[2.2.1]hept-5-enyl)-2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocane

C20H33F9O4Si4 — CID 58757752

IUPAC2-(2-bicyclo[2.2.1]hept-5-enyl)-2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocane
SMILESC[Si]1(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O[Si](C)(C2CC3C=CC2C3)O[Si](C)(CCC(F)(F)F)O1
InChIInChI=1S/C20H33F9O4Si4/c1-34(10-7-18(21,22)23)30-35(2,11-8-19(24,25)26)32-37(4,17-14-15-5-6-16(17)13-15)33-36(3,31-34)12-9-20(27,28)29/h5-6,15-17H,7-14H2,1-4H3
InChIKeyMBNKRJFSNMXDCN-UHFFFAOYSA-N
MW620.81 g/mol
LogP8.18
Rot. Bonds7

About 2-(2-bicyclo[2.2.1]hept-5-enyl)-2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocane

2-(2-bicyclo[2.2.1]hept-5-enyl)-2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocane (PubChem CID 58757752) has the molecular formula C20H33F9O4Si4 and a molecular weight of 620.81 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enyl)-2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocane.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enyl)-2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocane
PubChem CID58757752
Molecular FormulaC20H33F9O4Si4
Molecular Weight620.81 g/mol
Exact Mass620.13
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enyl)-2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocane
SMILESC[Si]1(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O[Si](C)(C2CC3C=CC2C3)O[Si](C)(CCC(F)(F)F)O1
InChIInChI=1S/C20H33F9O4Si4/c1-34(10-7-18(21,22)23)30-35(2,11-8-19(24,25)26)32-37(4,17-14-15-5-6-16(17)13-15)33-36(3,31-34)12-9-20(27,28)29/h5-6,15-17H,7-14H2,1-4H3
InChIKeyMBNKRJFSNMXDCN-UHFFFAOYSA-N
XLogP8.18
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.81
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)-2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocane?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)-2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocane (CID 58757752) is 2-(2-bicyclo[2.2.1]hept-5-enyl)-2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocane.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enyl)-2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocane?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enyl)-2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocane is C[Si]1(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O[Si](C)(C2CC3C=CC2C3)O[Si](C)(CCC(F)(F)F)O1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enyl)-2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocane?
The InChIKey is MBNKRJFSNMXDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F9O4Si4/c1-34(10-7-18(21,22)23)30-35(2,11-8-19(24,25)26)32-37(4,17-14-15-5-6-16(17)13-15)33-36(3,31-34)12-9-20(27,28)29/h5-6,15-17H,7-14H2,1-4H3.
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enyl)-2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocane?
2-(2-bicyclo[2.2.1]hept-5-enyl)-2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocane has a molecular weight of 620.81 g/mol, XLogP of 8.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-5-enyl)-2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocane is sourced from PubChem (CID 58757752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).