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

C26H30BFN3+ — CID 91804035

IUPAC8,9-diethyl-6-(fluoromethyl)-8,9-dimethyl-11-phenyl-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(c3ccccc3)c3ccccc3N2c2cccc(CF)[n+]2C1(C)CC
InChIInChI=1S/C26H30BFN3/c1-5-25(3)26(4,6-2)29-21(19-28)15-12-18-24(29)31-23-17-11-10-16-22(23)30(27(25)31)20-13-8-7-9-14-20/h7-18H,5-6,19H2,1-4H3/q+1
InChIKeySCBKOGCVBSJJAN-UHFFFAOYSA-N
MW414.36 g/mol
LogP6.53
Rot. Bonds4

About 8,9-diethyl-6-(fluoromethyl)-8,9-dimethyl-11-phenyl-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-dimethyl-11-phenyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (PubChem CID 91804035) has the molecular formula C26H30BFN3+ and a molecular weight of 414.36 g/mol. Its IUPAC name is 8,9-diethyl-6-(fluoromethyl)-8,9-dimethyl-11-phenyl-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-dimethyl-11-phenyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
PubChem CID91804035
Molecular FormulaC26H30BFN3+
Molecular Weight414.36 g/mol
Exact Mass414.25
IUPAC Name8,9-diethyl-6-(fluoromethyl)-8,9-dimethyl-11-phenyl-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(c3ccccc3)c3ccccc3N2c2cccc(CF)[n+]2C1(C)CC
InChIInChI=1S/C26H30BFN3/c1-5-25(3)26(4,6-2)29-21(19-28)15-12-18-24(29)31-23-17-11-10-16-22(23)30(27(25)31)20-13-8-7-9-14-20/h7-18H,5-6,19H2,1-4H3/q+1
InChIKeySCBKOGCVBSJJAN-UHFFFAOYSA-N
XLogP6.53
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.36
LogP ≤ 56.53
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-dimethyl-11-phenyl-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-dimethyl-11-phenyl-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-dimethyl-11-phenyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (CID 91804035) is 8,9-diethyl-6-(fluoromethyl)-8,9-dimethyl-11-phenyl-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-dimethyl-11-phenyl-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-dimethyl-11-phenyl-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(c3ccccc3)c3ccccc3N2c2cccc(CF)[n+]2C1(C)CC.
What is the InChIKey of 8,9-diethyl-6-(fluoromethyl)-8,9-dimethyl-11-phenyl-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 SCBKOGCVBSJJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BFN3/c1-5-25(3)26(4,6-2)29-21(19-28)15-12-18-24(29)31-23-17-11-10-16-22(23)30(27(25)31)20-13-8-7-9-14-20/h7-18H,5-6,19H2,1-4H3/q+1.
What are the key properties of 8,9-diethyl-6-(fluoromethyl)-8,9-dimethyl-11-phenyl-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-dimethyl-11-phenyl-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 414.36 g/mol, XLogP of 6.53, 4 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-dimethyl-11-phenyl-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 91804035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).