3,3-bis(trifluoromethyl)-1,1,1-tris[4-(trifluoromethyl)phenyl]-2,1λ5-benzoxastibole

C30H16F15OSb — CID 134931359

IUPAC3,3-bis(trifluoromethyl)-1,1,1-tris[4-(trifluoromethyl)phenyl]-2,1λ5-benzoxastibole
SMILESFC(F)(F)c1ccc([Sb]2(c3ccc(C(F)(F)F)cc3)(c3ccc(C(F)(F)F)cc3)OC(C(F)(F)F)(C(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C9H4F6O.3C7H4F3.Sb/c10-8(11,12)7(16,9(13,14)15)6-4-2-1-3-5-6;3*8-7(9,10)6-4-2-1-3-5-6;/h1-4H;3*2-5H;/q-1;;;;+1
InChIKeyQWMJMMCVIVECCY-UHFFFAOYSA-N
MW799.19 g/mol
LogP7.92
Rot. Bonds3

About 3,3-bis(trifluoromethyl)-1,1,1-tris[4-(trifluoromethyl)phenyl]-2,1λ5-benzoxastibole

3,3-bis(trifluoromethyl)-1,1,1-tris[4-(trifluoromethyl)phenyl]-2,1λ5-benzoxastibole (PubChem CID 134931359) has the molecular formula C30H16F15OSb and a molecular weight of 799.19 g/mol. Its IUPAC name is 3,3-bis(trifluoromethyl)-1,1,1-tris[4-(trifluoromethyl)phenyl]-2,1λ5-benzoxastibole.

Molecular Properties

Compound Name3,3-bis(trifluoromethyl)-1,1,1-tris[4-(trifluoromethyl)phenyl]-2,1λ5-benzoxastibole
PubChem CID134931359
Molecular FormulaC30H16F15OSb
Molecular Weight799.19 g/mol
Exact Mass798.00
IUPAC Name3,3-bis(trifluoromethyl)-1,1,1-tris[4-(trifluoromethyl)phenyl]-2,1λ5-benzoxastibole
SMILESFC(F)(F)c1ccc([Sb]2(c3ccc(C(F)(F)F)cc3)(c3ccc(C(F)(F)F)cc3)OC(C(F)(F)F)(C(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C9H4F6O.3C7H4F3.Sb/c10-8(11,12)7(16,9(13,14)15)6-4-2-1-3-5-6;3*8-7(9,10)6-4-2-1-3-5-6;/h1-4H;3*2-5H;/q-1;;;;+1
InChIKeyQWMJMMCVIVECCY-UHFFFAOYSA-N
XLogP7.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.19
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(trifluoromethyl)-1,1,1-tris[4-(trifluoromethyl)phenyl]-2,1λ5-benzoxastibole?
The IUPAC name of 3,3-bis(trifluoromethyl)-1,1,1-tris[4-(trifluoromethyl)phenyl]-2,1λ5-benzoxastibole (CID 134931359) is 3,3-bis(trifluoromethyl)-1,1,1-tris[4-(trifluoromethyl)phenyl]-2,1λ5-benzoxastibole.
What is the SMILES notation for 3,3-bis(trifluoromethyl)-1,1,1-tris[4-(trifluoromethyl)phenyl]-2,1λ5-benzoxastibole?
The canonical SMILES for 3,3-bis(trifluoromethyl)-1,1,1-tris[4-(trifluoromethyl)phenyl]-2,1λ5-benzoxastibole is FC(F)(F)c1ccc([Sb]2(c3ccc(C(F)(F)F)cc3)(c3ccc(C(F)(F)F)cc3)OC(C(F)(F)F)(C(F)(F)F)c3ccccc32)cc1.
What is the InChIKey of 3,3-bis(trifluoromethyl)-1,1,1-tris[4-(trifluoromethyl)phenyl]-2,1λ5-benzoxastibole?
The InChIKey is QWMJMMCVIVECCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6O.3C7H4F3.Sb/c10-8(11,12)7(16,9(13,14)15)6-4-2-1-3-5-6;3*8-7(9,10)6-4-2-1-3-5-6;/h1-4H;3*2-5H;/q-1;;;;+1.
What are the key properties of 3,3-bis(trifluoromethyl)-1,1,1-tris[4-(trifluoromethyl)phenyl]-2,1λ5-benzoxastibole?
3,3-bis(trifluoromethyl)-1,1,1-tris[4-(trifluoromethyl)phenyl]-2,1λ5-benzoxastibole has a molecular weight of 799.19 g/mol, XLogP of 7.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(trifluoromethyl)-1,1,1-tris[4-(trifluoromethyl)phenyl]-2,1λ5-benzoxastibole is sourced from PubChem (CID 134931359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).