11-(3,5-difluoro-2-pyridinyl)-8,9-diethyl-3,5-difluoro-8,9-dimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

C24H24BF4N4+ — CID 91617375

IUPAC11-(3,5-difluoro-2-pyridinyl)-8,9-diethyl-3,5-difluoro-8,9-dimethyl-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(c3ncc(F)cc3F)c3ccccc3N2c2c(F)cc(F)c[n+]2C1(C)CC
InChIInChI=1S/C24H24BF4N4/c1-5-23(3)24(4,6-2)31-14-16(27)12-18(29)22(31)33-20-10-8-7-9-19(20)32(25(23)33)21-17(28)11-15(26)13-30-21/h7-14H,5-6H2,1-4H3/q+1
InChIKeyYQRGGDRQEKWVMF-UHFFFAOYSA-N
MW455.29 g/mol
LogP6.01
Rot. Bonds3

About 11-(3,5-difluoro-2-pyridinyl)-8,9-diethyl-3,5-difluoro-8,9-dimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

11-(3,5-difluoro-2-pyridinyl)-8,9-diethyl-3,5-difluoro-8,9-dimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (PubChem CID 91617375) has the molecular formula C24H24BF4N4+ and a molecular weight of 455.29 g/mol. Its IUPAC name is 11-(3,5-difluoro-2-pyridinyl)-8,9-diethyl-3,5-difluoro-8,9-dimethyl-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 Name11-(3,5-difluoro-2-pyridinyl)-8,9-diethyl-3,5-difluoro-8,9-dimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
PubChem CID91617375
Molecular FormulaC24H24BF4N4+
Molecular Weight455.29 g/mol
Exact Mass455.20
IUPAC Name11-(3,5-difluoro-2-pyridinyl)-8,9-diethyl-3,5-difluoro-8,9-dimethyl-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(c3ncc(F)cc3F)c3ccccc3N2c2c(F)cc(F)c[n+]2C1(C)CC
InChIInChI=1S/C24H24BF4N4/c1-5-23(3)24(4,6-2)31-14-16(27)12-18(29)22(31)33-20-10-8-7-9-19(20)32(25(23)33)21-17(28)11-15(26)13-30-21/h7-14H,5-6H2,1-4H3/q+1
InChIKeyYQRGGDRQEKWVMF-UHFFFAOYSA-N
XLogP6.01
TPSA23.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.29
LogP ≤ 56.01
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'}

Analyze 11-(3,5-difluoro-2-pyridinyl)-8,9-diethyl-3,5-difluoro-8,9-dimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3,5-difluoro-2-pyridinyl)-8,9-diethyl-3,5-difluoro-8,9-dimethyl-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 11-(3,5-difluoro-2-pyridinyl)-8,9-diethyl-3,5-difluoro-8,9-dimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (CID 91617375) is 11-(3,5-difluoro-2-pyridinyl)-8,9-diethyl-3,5-difluoro-8,9-dimethyl-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 11-(3,5-difluoro-2-pyridinyl)-8,9-diethyl-3,5-difluoro-8,9-dimethyl-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 11-(3,5-difluoro-2-pyridinyl)-8,9-diethyl-3,5-difluoro-8,9-dimethyl-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(c3ncc(F)cc3F)c3ccccc3N2c2c(F)cc(F)c[n+]2C1(C)CC.
What is the InChIKey of 11-(3,5-difluoro-2-pyridinyl)-8,9-diethyl-3,5-difluoro-8,9-dimethyl-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 YQRGGDRQEKWVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BF4N4/c1-5-23(3)24(4,6-2)31-14-16(27)12-18(29)22(31)33-20-10-8-7-9-19(20)32(25(23)33)21-17(28)11-15(26)13-30-21/h7-14H,5-6H2,1-4H3/q+1.
What are the key properties of 11-(3,5-difluoro-2-pyridinyl)-8,9-diethyl-3,5-difluoro-8,9-dimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
11-(3,5-difluoro-2-pyridinyl)-8,9-diethyl-3,5-difluoro-8,9-dimethyl-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 455.29 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,5-difluoro-2-pyridinyl)-8,9-diethyl-3,5-difluoro-8,9-dimethyl-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 91617375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).