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

C19H19BF2N2 — CID 101379095

IUPAC8-(4-tert-butylphenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC(C)(C)c1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1
InChIInChI=1S/C19H19BF2N2/c1-19(2,3)15-10-8-14(9-11-15)18-16-6-4-12-23(16)20(21,22)24-13-5-7-17(18)24/h4-13H,1-3H3
InChIKeyAMMVJPMOUOYXEA-UHFFFAOYSA-N
MW324.18 g/mol
LogP4.43
Rot. Bonds1

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

8-(4-tert-butylphenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 101379095) has the molecular formula C19H19BF2N2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name8-(4-tert-butylphenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID101379095
Molecular FormulaC19H19BF2N2
Molecular Weight324.18 g/mol
Exact Mass324.16
IUPAC Name8-(4-tert-butylphenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC(C)(C)c1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1
InChIInChI=1S/C19H19BF2N2/c1-19(2,3)15-10-8-14(9-11-15)18-16-6-4-12-23(16)20(21,22)24-13-5-7-17(18)24/h4-13H,1-3H3
InChIKeyAMMVJPMOUOYXEA-UHFFFAOYSA-N
XLogP4.43
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 54.43
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 8-(4-tert-butylphenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 8-(4-tert-butylphenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 101379095) is 8-(4-tert-butylphenyl)-2,2-difluoro-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 8-(4-tert-butylphenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 8-(4-tert-butylphenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC(C)(C)c1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1.
What is the InChIKey of 8-(4-tert-butylphenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is AMMVJPMOUOYXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BF2N2/c1-19(2,3)15-10-8-14(9-11-15)18-16-6-4-12-23(16)20(21,22)24-13-5-7-17(18)24/h4-13H,1-3H3.
What are the key properties of 8-(4-tert-butylphenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
8-(4-tert-butylphenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 324.18 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butylphenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 101379095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).