tris[bis[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate

C69H36F39O4S3Sb — CID 139924217

IUPACtris[bis[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate
SMILESO=[Sb](OS(c1ccc(C(F)(F)C(F)(F)F)cc1)(c1ccc(C(F)(F)C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1)(OS(c1ccc(C(F)(F)C(F)(F)F)cc1)(c1ccc(C(F)(F)C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1)OS(c1ccc(C(F)(F)C(F)(F)F)cc1)(c1ccc(C(F)(F)C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/3C23H13F13OS.O.Sb/c3*24-19(25,22(31,32)33)13-4-8-16(9-5-13)38(37,18-3-1-2-15(12-18)21(28,29)30)17-10-6-14(7-11-17)20(26,27)23(34,35)36;;/h3*1-12,37H;;/q;;;;+3/p-3
InChIKeyKYDBIUJQOHDODU-UHFFFAOYSA-K
MW1887.93 g/mol
LogP28.57
Rot. Bonds21

About tris[bis[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate

tris[bis[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate (PubChem CID 139924217) has the molecular formula C69H36F39O4S3Sb and a molecular weight of 1887.93 g/mol. Its IUPAC name is tris[bis[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate.

Molecular Properties

Compound Nametris[bis[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate
PubChem CID139924217
Molecular FormulaC69H36F39O4S3Sb
Molecular Weight1887.93 g/mol
Exact Mass1886.02
IUPAC Nametris[bis[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate
SMILESO=[Sb](OS(c1ccc(C(F)(F)C(F)(F)F)cc1)(c1ccc(C(F)(F)C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1)(OS(c1ccc(C(F)(F)C(F)(F)F)cc1)(c1ccc(C(F)(F)C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1)OS(c1ccc(C(F)(F)C(F)(F)F)cc1)(c1ccc(C(F)(F)C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/3C23H13F13OS.O.Sb/c3*24-19(25,22(31,32)33)13-4-8-16(9-5-13)38(37,18-3-1-2-15(12-18)21(28,29)30)17-10-6-14(7-11-17)20(26,27)23(34,35)36;;/h3*1-12,37H;;/q;;;;+3/p-3
InChIKeyKYDBIUJQOHDODU-UHFFFAOYSA-K
XLogP28.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001887.93
LogP ≤ 528.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[bis[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate?
The IUPAC name of tris[bis[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate (CID 139924217) is tris[bis[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate.
What is the SMILES notation for tris[bis[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate?
The canonical SMILES for tris[bis[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate is O=[Sb](OS(c1ccc(C(F)(F)C(F)(F)F)cc1)(c1ccc(C(F)(F)C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1)(OS(c1ccc(C(F)(F)C(F)(F)F)cc1)(c1ccc(C(F)(F)C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1)OS(c1ccc(C(F)(F)C(F)(F)F)cc1)(c1ccc(C(F)(F)C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tris[bis[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate?
The InChIKey is KYDBIUJQOHDODU-UHFFFAOYSA-K. The full InChI is InChI=1S/3C23H13F13OS.O.Sb/c3*24-19(25,22(31,32)33)13-4-8-16(9-5-13)38(37,18-3-1-2-15(12-18)21(28,29)30)17-10-6-14(7-11-17)20(26,27)23(34,35)36;;/h3*1-12,37H;;/q;;;;+3/p-3.
What are the key properties of tris[bis[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate?
tris[bis[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate has a molecular weight of 1887.93 g/mol, XLogP of 28.57, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[bis[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate is sourced from PubChem (CID 139924217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).