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

C24H26BF2N4+ — CID 91438014

IUPAC8,9-diethyl-5-fluoro-11-(5-fluoro-2-pyridinyl)-8,9-dimethyl-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(c3ccc(F)cn3)c3ccccc3N2c2ccc(F)c[n+]2C1(C)CC
InChIInChI=1S/C24H26BF2N4/c1-5-23(3)24(4,6-2)29-16-18(27)12-14-22(29)31-20-10-8-7-9-19(20)30(25(23)31)21-13-11-17(26)15-28-21/h7-16H,5-6H2,1-4H3/q+1
InChIKeyBVPKRYGCPDRHSI-UHFFFAOYSA-N
MW419.31 g/mol
LogP5.73
Rot. Bonds3

About 8,9-diethyl-5-fluoro-11-(5-fluoro-2-pyridinyl)-8,9-dimethyl-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-11-(5-fluoro-2-pyridinyl)-8,9-dimethyl-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 91438014) has the molecular formula C24H26BF2N4+ and a molecular weight of 419.31 g/mol. Its IUPAC name is 8,9-diethyl-5-fluoro-11-(5-fluoro-2-pyridinyl)-8,9-dimethyl-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-11-(5-fluoro-2-pyridinyl)-8,9-dimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
PubChem CID91438014
Molecular FormulaC24H26BF2N4+
Molecular Weight419.31 g/mol
Exact Mass419.22
IUPAC Name8,9-diethyl-5-fluoro-11-(5-fluoro-2-pyridinyl)-8,9-dimethyl-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(c3ccc(F)cn3)c3ccccc3N2c2ccc(F)c[n+]2C1(C)CC
InChIInChI=1S/C24H26BF2N4/c1-5-23(3)24(4,6-2)29-16-18(27)12-14-22(29)31-20-10-8-7-9-19(20)30(25(23)31)21-13-11-17(26)15-28-21/h7-16H,5-6H2,1-4H3/q+1
InChIKeyBVPKRYGCPDRHSI-UHFFFAOYSA-N
XLogP5.73
TPSA23.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.31
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,9-diethyl-5-fluoro-11-(5-fluoro-2-pyridinyl)-8,9-dimethyl-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-11-(5-fluoro-2-pyridinyl)-8,9-dimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (CID 91438014) is 8,9-diethyl-5-fluoro-11-(5-fluoro-2-pyridinyl)-8,9-dimethyl-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-11-(5-fluoro-2-pyridinyl)-8,9-dimethyl-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-11-(5-fluoro-2-pyridinyl)-8,9-dimethyl-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(c3ccc(F)cn3)c3ccccc3N2c2ccc(F)c[n+]2C1(C)CC.
What is the InChIKey of 8,9-diethyl-5-fluoro-11-(5-fluoro-2-pyridinyl)-8,9-dimethyl-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 BVPKRYGCPDRHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BF2N4/c1-5-23(3)24(4,6-2)29-16-18(27)12-14-22(29)31-20-10-8-7-9-19(20)30(25(23)31)21-13-11-17(26)15-28-21/h7-16H,5-6H2,1-4H3/q+1.
What are the key properties of 8,9-diethyl-5-fluoro-11-(5-fluoro-2-pyridinyl)-8,9-dimethyl-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-11-(5-fluoro-2-pyridinyl)-8,9-dimethyl-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 419.31 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diethyl-5-fluoro-11-(5-fluoro-2-pyridinyl)-8,9-dimethyl-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 91438014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).