1,1,1-triphenyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole

C27H19F6OSb — CID 134931358

IUPAC1,1,1-triphenyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole
SMILESFC(F)(F)C1(C(F)(F)F)O[Sb](c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc21
InChIInChI=1S/C9H4F6O.3C6H5.Sb/c10-8(11,12)7(16,9(13,14)15)6-4-2-1-3-5-6;3*1-2-4-6-5-3-1;/h1-4H;3*1-5H;/q-1;;;;+1
InChIKeyKLHWXUHDOZQOHJ-UHFFFAOYSA-N
MW595.20 g/mol
LogP4.86
Rot. Bonds3

About 1,1,1-triphenyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole

1,1,1-triphenyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole (PubChem CID 134931358) has the molecular formula C27H19F6OSb and a molecular weight of 595.20 g/mol. Its IUPAC name is 1,1,1-triphenyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole.

Molecular Properties

Compound Name1,1,1-triphenyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole
PubChem CID134931358
Molecular FormulaC27H19F6OSb
Molecular Weight595.20 g/mol
Exact Mass594.04
IUPAC Name1,1,1-triphenyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole
SMILESFC(F)(F)C1(C(F)(F)F)O[Sb](c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc21
InChIInChI=1S/C9H4F6O.3C6H5.Sb/c10-8(11,12)7(16,9(13,14)15)6-4-2-1-3-5-6;3*1-2-4-6-5-3-1;/h1-4H;3*1-5H;/q-1;;;;+1
InChIKeyKLHWXUHDOZQOHJ-UHFFFAOYSA-N
XLogP4.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.20
LogP ≤ 54.86
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 1,1,1-triphenyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole?
The IUPAC name of 1,1,1-triphenyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole (CID 134931358) is 1,1,1-triphenyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole.
What is the SMILES notation for 1,1,1-triphenyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole?
The canonical SMILES for 1,1,1-triphenyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole is FC(F)(F)C1(C(F)(F)F)O[Sb](c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc21.
What is the InChIKey of 1,1,1-triphenyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole?
The InChIKey is KLHWXUHDOZQOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6O.3C6H5.Sb/c10-8(11,12)7(16,9(13,14)15)6-4-2-1-3-5-6;3*1-2-4-6-5-3-1;/h1-4H;3*1-5H;/q-1;;;;+1.
What are the key properties of 1,1,1-triphenyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole?
1,1,1-triphenyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole has a molecular weight of 595.20 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-triphenyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole is sourced from PubChem (CID 134931358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).