8,9-diethyl-3,5-difluoro-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

C25H27BF2N3+ — CID 91569130

IUPAC8,9-diethyl-3,5-difluoro-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)c3ccccc3N2c2c(F)cc(F)c[n+]2C1(C)CC
InChIInChI=1S/C25H27BF2N3/c1-5-24(3)25(4,6-2)29-17-18(27)16-20(28)23(29)31-22-15-11-10-14-21(22)30(26(24)31)19-12-8-7-9-13-19/h7-17H,5-6H2,1-4H3/q+1
InChIKeyNLQMIPRLSACURB-UHFFFAOYSA-N
MW418.32 g/mol
LogP6.34
Rot. Bonds3

About 8,9-diethyl-3,5-difluoro-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-3,5-difluoro-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 91569130) has the molecular formula C25H27BF2N3+ and a molecular weight of 418.32 g/mol. Its IUPAC name is 8,9-diethyl-3,5-difluoro-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-3,5-difluoro-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 CID91569130
Molecular FormulaC25H27BF2N3+
Molecular Weight418.32 g/mol
Exact Mass418.23
IUPAC Name8,9-diethyl-3,5-difluoro-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)c3ccccc3N2c2c(F)cc(F)c[n+]2C1(C)CC
InChIInChI=1S/C25H27BF2N3/c1-5-24(3)25(4,6-2)29-17-18(27)16-20(28)23(29)31-22-15-11-10-14-21(22)30(26(24)31)19-12-8-7-9-13-19/h7-17H,5-6H2,1-4H3/q+1
InChIKeyNLQMIPRLSACURB-UHFFFAOYSA-N
XLogP6.34
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 56.34
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-3,5-difluoro-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

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Frequently Asked Questions

What is the IUPAC name of 8,9-diethyl-3,5-difluoro-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-3,5-difluoro-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 91569130) is 8,9-diethyl-3,5-difluoro-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-3,5-difluoro-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-3,5-difluoro-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)c3ccccc3N2c2c(F)cc(F)c[n+]2C1(C)CC.
What is the InChIKey of 8,9-diethyl-3,5-difluoro-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 NLQMIPRLSACURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BF2N3/c1-5-24(3)25(4,6-2)29-17-18(27)16-20(28)23(29)31-22-15-11-10-14-21(22)30(26(24)31)19-12-8-7-9-13-19/h7-17H,5-6H2,1-4H3/q+1.
What are the key properties of 8,9-diethyl-3,5-difluoro-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-3,5-difluoro-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 418.32 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diethyl-3,5-difluoro-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 91569130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).