tris[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]bismuthane

C36H45B3BiF3O6 — CID 138972801

IUPACtris[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]bismuthane
SMILESCC1(C)OB(c2c(F)cccc2[Bi](c2cccc(F)c2B2OC(C)(C)C(C)(C)O2)c2cccc(F)c2B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/3C12H15BFO2.Bi/c3*1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14;/h3*5-6,8H,1-4H3;
InChIKeyGLILOGPFCFWUJY-UHFFFAOYSA-N
MW872.16 g/mol
LogP3.52
Rot. Bonds6

About tris[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]bismuthane

tris[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]bismuthane (PubChem CID 138972801) has the molecular formula C36H45B3BiF3O6 and a molecular weight of 872.16 g/mol. Its IUPAC name is tris[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]bismuthane.

Molecular Properties

Compound Nametris[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]bismuthane
PubChem CID138972801
Molecular FormulaC36H45B3BiF3O6
Molecular Weight872.16 g/mol
Exact Mass872.33
IUPAC Nametris[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]bismuthane
SMILESCC1(C)OB(c2c(F)cccc2[Bi](c2cccc(F)c2B2OC(C)(C)C(C)(C)O2)c2cccc(F)c2B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/3C12H15BFO2.Bi/c3*1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14;/h3*5-6,8H,1-4H3;
InChIKeyGLILOGPFCFWUJY-UHFFFAOYSA-N
XLogP3.52
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500872.16
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tris[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]bismuthane?
The IUPAC name of tris[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]bismuthane (CID 138972801) is tris[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]bismuthane.
What is the SMILES notation for tris[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]bismuthane?
The canonical SMILES for tris[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]bismuthane is CC1(C)OB(c2c(F)cccc2[Bi](c2cccc(F)c2B2OC(C)(C)C(C)(C)O2)c2cccc(F)c2B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of tris[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]bismuthane?
The InChIKey is GLILOGPFCFWUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H15BFO2.Bi/c3*1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14;/h3*5-6,8H,1-4H3;.
What are the key properties of tris[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]bismuthane?
tris[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]bismuthane has a molecular weight of 872.16 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]bismuthane is sourced from PubChem (CID 138972801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).