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

C23H17B3F3NO3 — CID 139074060

IUPAC1-[2,4,6-tris(4-fluorophenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium
SMILESFc1ccc(B2OB(c3ccc(F)cc3)O[B-](c3ccc(F)cc3)([n+]3ccccc3)O2)cc1
InChIInChI=1S/C23H17B3F3NO3/c27-21-10-4-18(5-11-21)24-31-25(19-6-12-22(28)13-7-19)33-26(32-24,30-16-2-1-3-17-30)20-8-14-23(29)15-9-20/h1-17H
InChIKeyQMDGCVYUWNZPBQ-UHFFFAOYSA-N
MW444.82 g/mol
LogP1.94
Rot. Bonds4

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

1-[2,4,6-tris(4-fluorophenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium (PubChem CID 139074060) has the molecular formula C23H17B3F3NO3 and a molecular weight of 444.82 g/mol. Its IUPAC name is 1-[2,4,6-tris(4-fluorophenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-[2,4,6-tris(4-fluorophenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium
PubChem CID139074060
Molecular FormulaC23H17B3F3NO3
Molecular Weight444.82 g/mol
Exact Mass445.14
IUPAC Name1-[2,4,6-tris(4-fluorophenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium
SMILESFc1ccc(B2OB(c3ccc(F)cc3)O[B-](c3ccc(F)cc3)([n+]3ccccc3)O2)cc1
InChIInChI=1S/C23H17B3F3NO3/c27-21-10-4-18(5-11-21)24-31-25(19-6-12-22(28)13-7-19)33-26(32-24,30-16-2-1-3-17-30)20-8-14-23(29)15-9-20/h1-17H
InChIKeyQMDGCVYUWNZPBQ-UHFFFAOYSA-N
XLogP1.94
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.82
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2,4,6-tris(4-fluorophenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium?
The IUPAC name of 1-[2,4,6-tris(4-fluorophenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium (CID 139074060) is 1-[2,4,6-tris(4-fluorophenyl)-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(4-fluorophenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium?
The canonical SMILES for 1-[2,4,6-tris(4-fluorophenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium is Fc1ccc(B2OB(c3ccc(F)cc3)O[B-](c3ccc(F)cc3)([n+]3ccccc3)O2)cc1.
What is the InChIKey of 1-[2,4,6-tris(4-fluorophenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium?
The InChIKey is QMDGCVYUWNZPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17B3F3NO3/c27-21-10-4-18(5-11-21)24-31-25(19-6-12-22(28)13-7-19)33-26(32-24,30-16-2-1-3-17-30)20-8-14-23(29)15-9-20/h1-17H.
What are the key properties of 1-[2,4,6-tris(4-fluorophenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium?
1-[2,4,6-tris(4-fluorophenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium has a molecular weight of 444.82 g/mol, XLogP of 1.94, 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(4-fluorophenyl)-1,3,5-trioxa-4,6-dibora-2-boranuidacyclohex-2-yl]pyridin-1-ium is sourced from PubChem (CID 139074060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).