8,9-diethyl-4-fluoro-8,9-dimethyl-11-propan-2-yl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

C22H30BFN3+ — CID 91116407

IUPAC8,9-diethyl-4-fluoro-8,9-dimethyl-11-propan-2-yl-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(c3ccccc3N2C(C)C)c2cc(F)cc[n+]2C1(C)CC
InChIInChI=1S/C22H30BFN3/c1-7-21(5)22(6,8-2)25-14-13-17(24)15-20(25)27-19-12-10-9-11-18(19)26(16(3)4)23(21)27/h9-16H,7-8H2,1-6H3/q+1
InChIKeyXTLRJWHQSWZWPV-UHFFFAOYSA-N
MW366.31 g/mol
LogP5.28
Rot. Bonds3

About 8,9-diethyl-4-fluoro-8,9-dimethyl-11-propan-2-yl-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-4-fluoro-8,9-dimethyl-11-propan-2-yl-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 91116407) has the molecular formula C22H30BFN3+ and a molecular weight of 366.31 g/mol. Its IUPAC name is 8,9-diethyl-4-fluoro-8,9-dimethyl-11-propan-2-yl-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-4-fluoro-8,9-dimethyl-11-propan-2-yl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
PubChem CID91116407
Molecular FormulaC22H30BFN3+
Molecular Weight366.31 g/mol
Exact Mass366.25
IUPAC Name8,9-diethyl-4-fluoro-8,9-dimethyl-11-propan-2-yl-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(c3ccccc3N2C(C)C)c2cc(F)cc[n+]2C1(C)CC
InChIInChI=1S/C22H30BFN3/c1-7-21(5)22(6,8-2)25-14-13-17(24)15-20(25)27-19-12-10-9-11-18(19)26(16(3)4)23(21)27/h9-16H,7-8H2,1-6H3/q+1
InChIKeyXTLRJWHQSWZWPV-UHFFFAOYSA-N
XLogP5.28
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.31
LogP ≤ 55.28
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-4-fluoro-8,9-dimethyl-11-propan-2-yl-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

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-4-fluoro-8,9-dimethyl-11-propan-2-yl-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-4-fluoro-8,9-dimethyl-11-propan-2-yl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (CID 91116407) is 8,9-diethyl-4-fluoro-8,9-dimethyl-11-propan-2-yl-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-4-fluoro-8,9-dimethyl-11-propan-2-yl-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-4-fluoro-8,9-dimethyl-11-propan-2-yl-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(c3ccccc3N2C(C)C)c2cc(F)cc[n+]2C1(C)CC.
What is the InChIKey of 8,9-diethyl-4-fluoro-8,9-dimethyl-11-propan-2-yl-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 XTLRJWHQSWZWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BFN3/c1-7-21(5)22(6,8-2)25-14-13-17(24)15-20(25)27-19-12-10-9-11-18(19)26(16(3)4)23(21)27/h9-16H,7-8H2,1-6H3/q+1.
What are the key properties of 8,9-diethyl-4-fluoro-8,9-dimethyl-11-propan-2-yl-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-4-fluoro-8,9-dimethyl-11-propan-2-yl-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 366.31 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diethyl-4-fluoro-8,9-dimethyl-11-propan-2-yl-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 91116407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).