8-ethenyl-7,8-diethyl-11-fluoro-5-(5-fluoro-2-pyridinyl)-7-methyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(9),10,12-triene

C21H26BF2N4+ — CID 91473698

IUPAC8-ethenyl-7,8-diethyl-11-fluoro-5-(5-fluoro-2-pyridinyl)-7-methyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(9),10,12-triene
SMILESC=CC1(CC)[n+]2cc(F)ccc2N2CCN(c3ccc(F)cn3)B2C1(C)CC
InChIInChI=1S/C21H26BF2N4/c1-5-20(4)21(6-2,7-3)26-15-17(24)9-11-19(26)28-13-12-27(22(20)28)18-10-8-16(23)14-25-18/h6,8-11,14-15H,2,5,7,12-13H2,1,3-4H3/q+1
InChIKeyZYLRQNUOIZNPRB-UHFFFAOYSA-N
MW383.28 g/mol
LogP3.94
Rot. Bonds4

About 8-ethenyl-7,8-diethyl-11-fluoro-5-(5-fluoro-2-pyridinyl)-7-methyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(9),10,12-triene

8-ethenyl-7,8-diethyl-11-fluoro-5-(5-fluoro-2-pyridinyl)-7-methyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(9),10,12-triene (PubChem CID 91473698) has the molecular formula C21H26BF2N4+ and a molecular weight of 383.28 g/mol. Its IUPAC name is 8-ethenyl-7,8-diethyl-11-fluoro-5-(5-fluoro-2-pyridinyl)-7-methyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(9),10,12-triene.

Molecular Properties

Compound Name8-ethenyl-7,8-diethyl-11-fluoro-5-(5-fluoro-2-pyridinyl)-7-methyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(9),10,12-triene
PubChem CID91473698
Molecular FormulaC21H26BF2N4+
Molecular Weight383.28 g/mol
Exact Mass383.22
IUPAC Name8-ethenyl-7,8-diethyl-11-fluoro-5-(5-fluoro-2-pyridinyl)-7-methyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(9),10,12-triene
SMILESC=CC1(CC)[n+]2cc(F)ccc2N2CCN(c3ccc(F)cn3)B2C1(C)CC
InChIInChI=1S/C21H26BF2N4/c1-5-20(4)21(6-2,7-3)26-15-17(24)9-11-19(26)28-13-12-27(22(20)28)18-10-8-16(23)14-25-18/h6,8-11,14-15H,2,5,7,12-13H2,1,3-4H3/q+1
InChIKeyZYLRQNUOIZNPRB-UHFFFAOYSA-N
XLogP3.94
TPSA23.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethenyl-7,8-diethyl-11-fluoro-5-(5-fluoro-2-pyridinyl)-7-methyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(9),10,12-triene?
The IUPAC name of 8-ethenyl-7,8-diethyl-11-fluoro-5-(5-fluoro-2-pyridinyl)-7-methyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(9),10,12-triene (CID 91473698) is 8-ethenyl-7,8-diethyl-11-fluoro-5-(5-fluoro-2-pyridinyl)-7-methyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(9),10,12-triene.
What is the SMILES notation for 8-ethenyl-7,8-diethyl-11-fluoro-5-(5-fluoro-2-pyridinyl)-7-methyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(9),10,12-triene?
The canonical SMILES for 8-ethenyl-7,8-diethyl-11-fluoro-5-(5-fluoro-2-pyridinyl)-7-methyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(9),10,12-triene is C=CC1(CC)[n+]2cc(F)ccc2N2CCN(c3ccc(F)cn3)B2C1(C)CC.
What is the InChIKey of 8-ethenyl-7,8-diethyl-11-fluoro-5-(5-fluoro-2-pyridinyl)-7-methyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(9),10,12-triene?
The InChIKey is ZYLRQNUOIZNPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BF2N4/c1-5-20(4)21(6-2,7-3)26-15-17(24)9-11-19(26)28-13-12-27(22(20)28)18-10-8-16(23)14-25-18/h6,8-11,14-15H,2,5,7,12-13H2,1,3-4H3/q+1.
What are the key properties of 8-ethenyl-7,8-diethyl-11-fluoro-5-(5-fluoro-2-pyridinyl)-7-methyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(9),10,12-triene?
8-ethenyl-7,8-diethyl-11-fluoro-5-(5-fluoro-2-pyridinyl)-7-methyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(9),10,12-triene has a molecular weight of 383.28 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-7,8-diethyl-11-fluoro-5-(5-fluoro-2-pyridinyl)-7-methyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(9),10,12-triene is sourced from PubChem (CID 91473698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).