8,9-diethyl-5-fluoro-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

C20H26BFN3+ — CID 91371244

IUPAC8,9-diethyl-5-fluoro-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESCCC1(C)B2N(C)c3ccccc3N2c2ccc(F)c[n+]2C1(C)CC
InChIInChI=1S/C20H26BFN3/c1-6-19(3)20(4,7-2)24-14-15(22)12-13-18(24)25-17-11-9-8-10-16(17)23(5)21(19)25/h8-14H,6-7H2,1-5H3/q+1
InChIKeyLIFSNZDGGQUBNN-UHFFFAOYSA-N
MW338.26 g/mol
LogP4.50
Rot. Bonds2

About 8,9-diethyl-5-fluoro-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

8,9-diethyl-5-fluoro-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (PubChem CID 91371244) has the molecular formula C20H26BFN3+ and a molecular weight of 338.26 g/mol. Its IUPAC name is 8,9-diethyl-5-fluoro-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.

Molecular Properties

Compound Name8,9-diethyl-5-fluoro-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
PubChem CID91371244
Molecular FormulaC20H26BFN3+
Molecular Weight338.26 g/mol
Exact Mass338.22
IUPAC Name8,9-diethyl-5-fluoro-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESCCC1(C)B2N(C)c3ccccc3N2c2ccc(F)c[n+]2C1(C)CC
InChIInChI=1S/C20H26BFN3/c1-6-19(3)20(4,7-2)24-14-15(22)12-13-18(24)25-17-11-9-8-10-16(17)23(5)21(19)25/h8-14H,6-7H2,1-5H3/q+1
InChIKeyLIFSNZDGGQUBNN-UHFFFAOYSA-N
XLogP4.50
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 54.50
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-5-fluoro-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,9-diethyl-5-fluoro-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The IUPAC name of 8,9-diethyl-5-fluoro-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (CID 91371244) is 8,9-diethyl-5-fluoro-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.
What is the SMILES notation for 8,9-diethyl-5-fluoro-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The canonical SMILES for 8,9-diethyl-5-fluoro-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is CCC1(C)B2N(C)c3ccccc3N2c2ccc(F)c[n+]2C1(C)CC.
What is the InChIKey of 8,9-diethyl-5-fluoro-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The InChIKey is LIFSNZDGGQUBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BFN3/c1-6-19(3)20(4,7-2)24-14-15(22)12-13-18(24)25-17-11-9-8-10-16(17)23(5)21(19)25/h8-14H,6-7H2,1-5H3/q+1.
What are the key properties of 8,9-diethyl-5-fluoro-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
8,9-diethyl-5-fluoro-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene has a molecular weight of 338.26 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diethyl-5-fluoro-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is sourced from PubChem (CID 91371244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).