tris[bis(4-ethylphenyl)-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate

C69H66F9O4S3Sb — CID 139924092

IUPACtris[bis(4-ethylphenyl)-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate
SMILESCCc1ccc(S(O[Sb](=O)(OS(c2ccc(CC)cc2)(c2ccc(CC)cc2)c2cccc(C(F)(F)F)c2)OS(c2ccc(CC)cc2)(c2ccc(CC)cc2)c2cccc(C(F)(F)F)c2)(c2ccc(CC)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/3C23H23F3OS.O.Sb/c3*1-3-17-8-12-20(13-9-17)28(27,21-14-10-18(4-2)11-15-21)22-7-5-6-19(16-22)23(24,25)26;;/h3*5-16,27H,3-4H2,1-2H3;;/q;;;;+3/p-3
InChIKeyGYBVJCWEDZEMJH-UHFFFAOYSA-K
MW1348.23 g/mol
LogP22.02
Rot. Bonds21

About tris[bis(4-ethylphenyl)-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate

tris[bis(4-ethylphenyl)-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate (PubChem CID 139924092) has the molecular formula C69H66F9O4S3Sb and a molecular weight of 1348.23 g/mol. Its IUPAC name is tris[bis(4-ethylphenyl)-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate.

Molecular Properties

Compound Nametris[bis(4-ethylphenyl)-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate
PubChem CID139924092
Molecular FormulaC69H66F9O4S3Sb
Molecular Weight1348.23 g/mol
Exact Mass1346.30
IUPAC Nametris[bis(4-ethylphenyl)-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate
SMILESCCc1ccc(S(O[Sb](=O)(OS(c2ccc(CC)cc2)(c2ccc(CC)cc2)c2cccc(C(F)(F)F)c2)OS(c2ccc(CC)cc2)(c2ccc(CC)cc2)c2cccc(C(F)(F)F)c2)(c2ccc(CC)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/3C23H23F3OS.O.Sb/c3*1-3-17-8-12-20(13-9-17)28(27,21-14-10-18(4-2)11-15-21)22-7-5-6-19(16-22)23(24,25)26;;/h3*5-16,27H,3-4H2,1-2H3;;/q;;;;+3/p-3
InChIKeyGYBVJCWEDZEMJH-UHFFFAOYSA-K
XLogP22.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001348.23
LogP ≤ 522.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris[bis[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate
CID 139924217
bis(4-ethylphenyl)-fluoro-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-λ4-sulfane
CID 139924097
1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene
CID 177392501
1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 22947144
N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839
N'-(4-ethylbenzoyl)-3-(trifluoromethyl)benzohydrazide
CID 7925712
methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 46556509
N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 2684380
octane-1-sulfonyl chloride;4-(trifluoromethoxy)benzenesulfonyl chloride;3-(trifluoromethyl)benzenesulfonyl chloride
CID 157145624
4-ethylphenol;1-methyl-3-(trifluoromethyl)benzene
CID 160700624
1-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 63411308
1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione;1-(4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 91590027

Frequently Asked Questions

What is the IUPAC name of tris[bis(4-ethylphenyl)-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate?
The IUPAC name of tris[bis(4-ethylphenyl)-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate (CID 139924092) is tris[bis(4-ethylphenyl)-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate.
What is the SMILES notation for tris[bis(4-ethylphenyl)-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate?
The canonical SMILES for tris[bis(4-ethylphenyl)-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate is CCc1ccc(S(O[Sb](=O)(OS(c2ccc(CC)cc2)(c2ccc(CC)cc2)c2cccc(C(F)(F)F)c2)OS(c2ccc(CC)cc2)(c2ccc(CC)cc2)c2cccc(C(F)(F)F)c2)(c2ccc(CC)cc2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of tris[bis(4-ethylphenyl)-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate?
The InChIKey is GYBVJCWEDZEMJH-UHFFFAOYSA-K. The full InChI is InChI=1S/3C23H23F3OS.O.Sb/c3*1-3-17-8-12-20(13-9-17)28(27,21-14-10-18(4-2)11-15-21)22-7-5-6-19(16-22)23(24,25)26;;/h3*5-16,27H,3-4H2,1-2H3;;/q;;;;+3/p-3.
What are the key properties of tris[bis(4-ethylphenyl)-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate?
tris[bis(4-ethylphenyl)-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate has a molecular weight of 1348.23 g/mol, XLogP of 22.02, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[bis(4-ethylphenyl)-[3-(trifluoromethyl)phenyl]-λ4-sulfanyl] stiborate is sourced from PubChem (CID 139924092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).