1-[2,4,6-tris(ethenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium

C11H14B3NO3 — CID 139089736

IUPAC1-[2,4,6-tris(ethenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium
SMILESC=CB1OB(C=C)O[B-](C=C)([n+]2ccccc2)O1
InChIInChI=1S/C11H14B3NO3/c1-4-12-16-13(5-2)18-14(6-3,17-12)15-10-8-7-9-11-15/h4-11H,1-3H2
InChIKeyJDPWVNMRVRICEW-UHFFFAOYSA-N
MW240.67 g/mol
LogP0.98
Rot. Bonds4

About 1-[2,4,6-tris(ethenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium

1-[2,4,6-tris(ethenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium (PubChem CID 139089736) has the molecular formula C11H14B3NO3 and a molecular weight of 240.67 g/mol. Its IUPAC name is 1-[2,4,6-tris(ethenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-[2,4,6-tris(ethenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium
PubChem CID139089736
Molecular FormulaC11H14B3NO3
Molecular Weight240.67 g/mol
Exact Mass241.13
IUPAC Name1-[2,4,6-tris(ethenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium
SMILESC=CB1OB(C=C)O[B-](C=C)([n+]2ccccc2)O1
InChIInChI=1S/C11H14B3NO3/c1-4-12-16-13(5-2)18-14(6-3,17-12)15-10-8-7-9-11-15/h4-11H,1-3H2
InChIKeyJDPWVNMRVRICEW-UHFFFAOYSA-N
XLogP0.98
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.67
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 1049
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CID 7521
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CID 12753
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CID 159879
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CID 558519
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CID 14272
CID 14272
CID 83476
CID 83476
CID 10176127
CID 10176127
CID 12038941
CID 12038941
CID 5374802
CID 5374802
CID 15927
CID 15927
CID 776222
CID 776222

Frequently Asked Questions

What is the IUPAC name of 1-[2,4,6-tris(ethenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium?
The IUPAC name of 1-[2,4,6-tris(ethenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium (CID 139089736) is 1-[2,4,6-tris(ethenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium.
What is the SMILES notation for 1-[2,4,6-tris(ethenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium?
The canonical SMILES for 1-[2,4,6-tris(ethenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium is C=CB1OB(C=C)O[B-](C=C)([n+]2ccccc2)O1.
What is the InChIKey of 1-[2,4,6-tris(ethenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium?
The InChIKey is JDPWVNMRVRICEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14B3NO3/c1-4-12-16-13(5-2)18-14(6-3,17-12)15-10-8-7-9-11-15/h4-11H,1-3H2.
What are the key properties of 1-[2,4,6-tris(ethenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium?
1-[2,4,6-tris(ethenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium has a molecular weight of 240.67 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4,6-tris(ethenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium is sourced from PubChem (CID 139089736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).