[(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane

C21H23BFNO2Si — CID 139159120

IUPAC[(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane
SMILESC[Si](C)(C)[C@H](c1ccc(F)cc1)[B-]1([n+]2ccccc2)Oc2ccccc2O1
InChIInChI=1S/C21H23BFNO2Si/c1-27(2,3)21(17-11-13-18(23)14-12-17)22(24-15-7-4-8-16-24)25-19-9-5-6-10-20(19)26-22/h4-16,21H,1-3H3/t21-/m1/s1
InChIKeyFHBJXLRKFOXVSJ-OAQYLSRUSA-N
MW379.32 g/mol
LogP4.57
Rot. Bonds4

About [(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane

[(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane (PubChem CID 139159120) has the molecular formula C21H23BFNO2Si and a molecular weight of 379.32 g/mol. Its IUPAC name is [(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane.

Molecular Properties

Compound Name[(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane
PubChem CID139159120
Molecular FormulaC21H23BFNO2Si
Molecular Weight379.32 g/mol
Exact Mass379.16
IUPAC Name[(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane
SMILESC[Si](C)(C)[C@H](c1ccc(F)cc1)[B-]1([n+]2ccccc2)Oc2ccccc2O1
InChIInChI=1S/C21H23BFNO2Si/c1-27(2,3)21(17-11-13-18(23)14-12-17)22(24-15-7-4-8-16-24)25-19-9-5-6-10-20(19)26-22/h4-16,21H,1-3H3/t21-/m1/s1
InChIKeyFHBJXLRKFOXVSJ-OAQYLSRUSA-N
XLogP4.57
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane?
The IUPAC name of [(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane (CID 139159120) is [(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane.
What is the SMILES notation for [(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane?
The canonical SMILES for [(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane is C[Si](C)(C)[C@H](c1ccc(F)cc1)[B-]1([n+]2ccccc2)Oc2ccccc2O1.
What is the InChIKey of [(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane?
The InChIKey is FHBJXLRKFOXVSJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23BFNO2Si/c1-27(2,3)21(17-11-13-18(23)14-12-17)22(24-15-7-4-8-16-24)25-19-9-5-6-10-20(19)26-22/h4-16,21H,1-3H3/t21-/m1/s1.
What are the key properties of [(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane?
[(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane has a molecular weight of 379.32 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane is sourced from PubChem (CID 139159120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).