2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C18H17BF2N2 — CID 53362825

IUPAC2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCc1cc(C)c(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)c(C)c1
InChIInChI=1S/C18H17BF2N2/c1-12-10-13(2)17(14(3)11-12)18-15-6-4-8-22(15)19(20,21)23-9-5-7-16(18)23/h4-11H,1-3H3
InChIKeyAKUQOWACWGHDSF-UHFFFAOYSA-N
MW310.16 g/mol
LogP4.06
Rot. Bonds1

About 2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 53362825) has the molecular formula C18H17BF2N2 and a molecular weight of 310.16 g/mol. Its IUPAC name is 2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID53362825
Molecular FormulaC18H17BF2N2
Molecular Weight310.16 g/mol
Exact Mass310.15
IUPAC Name2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCc1cc(C)c(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)c(C)c1
InChIInChI=1S/C18H17BF2N2/c1-12-10-13(2)17(14(3)11-12)18-15-6-4-8-22(15)19(20,21)23-9-5-7-16(18)23/h4-11H,1-3H3
InChIKeyAKUQOWACWGHDSF-UHFFFAOYSA-N
XLogP4.06
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 53362825) is 2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is Cc1cc(C)c(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)c(C)c1.
What is the InChIKey of 2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is AKUQOWACWGHDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BF2N2/c1-12-10-13(2)17(14(3)11-12)18-15-6-4-8-22(15)19(20,21)23-9-5-7-16(18)23/h4-11H,1-3H3.
What are the key properties of 2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 310.16 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 53362825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).