8,9-diethyl-6-(fluoromethyl)-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

C21H28BFN3+ — CID 90714055

IUPAC8,9-diethyl-6-(fluoromethyl)-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESCCC1(C)B2N(C)c3ccccc3N2c2cccc(CF)[n+]2C1(C)CC
InChIInChI=1S/C21H28BFN3/c1-6-20(3)21(4,7-2)25-16(15-23)11-10-14-19(25)26-18-13-9-8-12-17(18)24(5)22(20)26/h8-14H,6-7,15H2,1-5H3/q+1
InChIKeyQHOVSFYTZGKHGG-UHFFFAOYSA-N
MW352.29 g/mol
LogP4.83
Rot. Bonds3

About 8,9-diethyl-6-(fluoromethyl)-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

8,9-diethyl-6-(fluoromethyl)-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (PubChem CID 90714055) has the molecular formula C21H28BFN3+ and a molecular weight of 352.29 g/mol. Its IUPAC name is 8,9-diethyl-6-(fluoromethyl)-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.

Molecular Properties

Compound Name8,9-diethyl-6-(fluoromethyl)-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
PubChem CID90714055
Molecular FormulaC21H28BFN3+
Molecular Weight352.29 g/mol
Exact Mass352.24
IUPAC Name8,9-diethyl-6-(fluoromethyl)-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESCCC1(C)B2N(C)c3ccccc3N2c2cccc(CF)[n+]2C1(C)CC
InChIInChI=1S/C21H28BFN3/c1-6-20(3)21(4,7-2)25-16(15-23)11-10-14-19(25)26-18-13-9-8-12-17(18)24(5)22(20)26/h8-14H,6-7,15H2,1-5H3/q+1
InChIKeyQHOVSFYTZGKHGG-UHFFFAOYSA-N
XLogP4.83
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8,9-diethyl-6-(fluoromethyl)-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8,9-diethyl-6-(fluoromethyl)-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The IUPAC name of 8,9-diethyl-6-(fluoromethyl)-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (CID 90714055) is 8,9-diethyl-6-(fluoromethyl)-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.
What is the SMILES notation for 8,9-diethyl-6-(fluoromethyl)-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The canonical SMILES for 8,9-diethyl-6-(fluoromethyl)-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is CCC1(C)B2N(C)c3ccccc3N2c2cccc(CF)[n+]2C1(C)CC.
What is the InChIKey of 8,9-diethyl-6-(fluoromethyl)-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The InChIKey is QHOVSFYTZGKHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BFN3/c1-6-20(3)21(4,7-2)25-16(15-23)11-10-14-19(25)26-18-13-9-8-12-17(18)24(5)22(20)26/h8-14H,6-7,15H2,1-5H3/q+1.
What are the key properties of 8,9-diethyl-6-(fluoromethyl)-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
8,9-diethyl-6-(fluoromethyl)-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene has a molecular weight of 352.29 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diethyl-6-(fluoromethyl)-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is sourced from PubChem (CID 90714055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).