2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-1-pentyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane

C32H55F3OSi6 — CID 102020727

About 2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-1-pentyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane

2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-1-pentyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane (PubChem CID 102020727) has the molecular formula C32H55F3OSi6 and a molecular weight of 681.30 g/mol. Its IUPAC name is 2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-1-pentyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-1-pentyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane
• PubChem CID: 102020727
• Molecular Formula: C32H55F3OSi6
• Molecular Weight: 681.30 g/mol
• Exact Mass: 680.28
• IUPAC Name: 2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-1-pentyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane
• SMILES: CCCCCC12[Si](C)(C)[Si](C)(C)C(c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)([Si](C)(C)[Si]1(C)C)[Si](C)(C)[Si]2(C)C
• InChI: InChI=1S/C32H55F3OSi6/c1-14-15-16-25-30-37(2,3)40(8,9)31(41(10,11)38(30,4)5,42(12,13)39(30,6)7)28-21-17-26(18-22-28)27-19-23-29(24-20-27)36-32(33,34)35/h17-24H,14-16,25H2,1-13H3
• InChIKey: MMZKPCSSWIKDAW-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.30
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-1-pentyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane?

The IUPAC name of 2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-1-pentyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane (CID 102020727) is 2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-1-pentyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane.

What is the SMILES notation for 2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-1-pentyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane?

The canonical SMILES for 2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-1-pentyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane is CCCCCC12[Si](C)(C)[Si](C)(C)C(c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)([Si](C)(C)[Si]1(C)C)[Si](C)(C)[Si]2(C)C.

What is the InChIKey of 2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-1-pentyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane?

The InChIKey is MMZKPCSSWIKDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55F3OSi6/c1-14-15-16-25-30-37(2,3)40(8,9)31(41(10,11)38(30,4)5,42(12,13)39(30,6)7)28-21-17-26(18-22-28)27-19-23-29(24-20-27)36-32(33,34)35/h17-24H,14-16,25H2,1-13H3.

What are the key properties of 2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-1-pentyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane?

2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-1-pentyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane has a molecular weight of 681.30 g/mol, XLogP of 11.02, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-1-pentyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane is sourced from PubChem (CID 102020727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).