tert-butyl-dimethyl-[(E,2R)-2-(2,3,4,5,6-pentafluorophenyl)-6-phenylhex-3-enoxy]silane

C24H29F5OSi — CID 57413406

About tert-butyl-dimethyl-[(E,2R)-2-(2,3,4,5,6-pentafluorophenyl)-6-phenylhex-3-enoxy]silane

tert-butyl-dimethyl-[(E,2R)-2-(2,3,4,5,6-pentafluorophenyl)-6-phenylhex-3-enoxy]silane (PubChem CID 57413406) has the molecular formula C24H29F5OSi and a molecular weight of 456.57 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(E,2R)-2-(2,3,4,5,6-pentafluorophenyl)-6-phenylhex-3-enoxy]silane.

Molecular Properties

• Compound Name: tert-butyl-dimethyl-[(E,2R)-2-(2,3,4,5,6-pentafluorophenyl)-6-phenylhex-3-enoxy]silane
• PubChem CID: 57413406
• Molecular Formula: C24H29F5OSi
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.19
• IUPAC Name: tert-butyl-dimethyl-[(E,2R)-2-(2,3,4,5,6-pentafluorophenyl)-6-phenylhex-3-enoxy]silane
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H](/C=C/CCc1ccccc1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C24H29F5OSi/c1-24(2,3)31(4,5)30-15-17(14-10-9-13-16-11-7-6-8-12-16)18-19(25)21(27)23(29)22(28)20(18)26/h6-8,10-12,14,17H,9,13,15H2,1-5H3/b14-10+/t17-/m0/s1
• InChIKey: HEKLBJQUIYDHGG-SHRNQRGKSA-N
• XLogP: 7.68
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(E,2R)-2-(2,3,4,5,6-pentafluorophenyl)-6-phenylhex-3-enoxy]silane?

The IUPAC name of tert-butyl-dimethyl-[(E,2R)-2-(2,3,4,5,6-pentafluorophenyl)-6-phenylhex-3-enoxy]silane (CID 57413406) is tert-butyl-dimethyl-[(E,2R)-2-(2,3,4,5,6-pentafluorophenyl)-6-phenylhex-3-enoxy]silane.

What is the SMILES notation for tert-butyl-dimethyl-[(E,2R)-2-(2,3,4,5,6-pentafluorophenyl)-6-phenylhex-3-enoxy]silane?

The canonical SMILES for tert-butyl-dimethyl-[(E,2R)-2-(2,3,4,5,6-pentafluorophenyl)-6-phenylhex-3-enoxy]silane is CC(C)(C)[Si](C)(C)OC[C@H](/C=C/CCc1ccccc1)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of tert-butyl-dimethyl-[(E,2R)-2-(2,3,4,5,6-pentafluorophenyl)-6-phenylhex-3-enoxy]silane?

The InChIKey is HEKLBJQUIYDHGG-SHRNQRGKSA-N. The full InChI is InChI=1S/C24H29F5OSi/c1-24(2,3)31(4,5)30-15-17(14-10-9-13-16-11-7-6-8-12-16)18-19(25)21(27)23(29)22(28)20(18)26/h6-8,10-12,14,17H,9,13,15H2,1-5H3/b14-10+/t17-/m0/s1.

What are the key properties of tert-butyl-dimethyl-[(E,2R)-2-(2,3,4,5,6-pentafluorophenyl)-6-phenylhex-3-enoxy]silane?

tert-butyl-dimethyl-[(E,2R)-2-(2,3,4,5,6-pentafluorophenyl)-6-phenylhex-3-enoxy]silane has a molecular weight of 456.57 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-dimethyl-[(E,2R)-2-(2,3,4,5,6-pentafluorophenyl)-6-phenylhex-3-enoxy]silane is sourced from PubChem (CID 57413406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).