bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole);4-[(E)-2-pyridin-4-ylethenyl]pyridine

C26H22B2F2N2O4 — CID 139203390

IUPACbis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole);4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.OB1OCc2cc(F)ccc21.OB1OCc2cc(F)ccc21
InChIInChI=1S/C12H10N2.2C7H6BFO2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*9-6-1-2-7-5(3-6)4-11-8(7)10/h1-10H;2*1-3,10H,4H2/b2-1+;;
InChIKeyQSLBYLBBMUWNEN-SEPHDYHBSA-N
MW486.09 g/mol
LogP2.73
Rot. Bonds2

About bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole);4-[(E)-2-pyridin-4-ylethenyl]pyridine

bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole);4-[(E)-2-pyridin-4-ylethenyl]pyridine (PubChem CID 139203390) has the molecular formula C26H22B2F2N2O4 and a molecular weight of 486.09 g/mol. Its IUPAC name is bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole);4-[(E)-2-pyridin-4-ylethenyl]pyridine.

Molecular Properties

Compound Namebis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole);4-[(E)-2-pyridin-4-ylethenyl]pyridine
PubChem CID139203390
Molecular FormulaC26H22B2F2N2O4
Molecular Weight486.09 g/mol
Exact Mass486.17
IUPAC Namebis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole);4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.OB1OCc2cc(F)ccc21.OB1OCc2cc(F)ccc21
InChIInChI=1S/C12H10N2.2C7H6BFO2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*9-6-1-2-7-5(3-6)4-11-8(7)10/h1-10H;2*1-3,10H,4H2/b2-1+;;
InChIKeyQSLBYLBBMUWNEN-SEPHDYHBSA-N
XLogP2.73
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.09
LogP ≤ 52.73
H-Bond Donors ≤ 52
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 bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole);4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The IUPAC name of bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole);4-[(E)-2-pyridin-4-ylethenyl]pyridine (CID 139203390) is bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole);4-[(E)-2-pyridin-4-ylethenyl]pyridine.
What is the SMILES notation for bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole);4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The canonical SMILES for bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole);4-[(E)-2-pyridin-4-ylethenyl]pyridine is C(=C/c1ccncc1)\c1ccncc1.OB1OCc2cc(F)ccc21.OB1OCc2cc(F)ccc21.
What is the InChIKey of bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole);4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The InChIKey is QSLBYLBBMUWNEN-SEPHDYHBSA-N. The full InChI is InChI=1S/C12H10N2.2C7H6BFO2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*9-6-1-2-7-5(3-6)4-11-8(7)10/h1-10H;2*1-3,10H,4H2/b2-1+;;.
What are the key properties of bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole);4-[(E)-2-pyridin-4-ylethenyl]pyridine?
bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole);4-[(E)-2-pyridin-4-ylethenyl]pyridine has a molecular weight of 486.09 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole);4-[(E)-2-pyridin-4-ylethenyl]pyridine is sourced from PubChem (CID 139203390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).