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

C21H23BF2N2 — CID 102082104

IUPAC8-(2,6-dimethylphenyl)-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=CC(C)=[N+]2C1=C(c1c(C)cccc1C)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C21H23BF2N2/c1-12-8-7-9-13(2)18(12)19-20-14(3)10-16(5)25(20)22(23,24)26-17(6)11-15(4)21(19)26/h7-11H,1-6H3
InChIKeyPRYJTSQLDZEQGR-UHFFFAOYSA-N
MW352.24 g/mol
LogP5.15
Rot. Bonds1

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

8-(2,6-dimethylphenyl)-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 102082104) has the molecular formula C21H23BF2N2 and a molecular weight of 352.24 g/mol. Its IUPAC name is 8-(2,6-dimethylphenyl)-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name8-(2,6-dimethylphenyl)-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID102082104
Molecular FormulaC21H23BF2N2
Molecular Weight352.24 g/mol
Exact Mass352.19
IUPAC Name8-(2,6-dimethylphenyl)-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=CC(C)=[N+]2C1=C(c1c(C)cccc1C)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C21H23BF2N2/c1-12-8-7-9-13(2)18(12)19-20-14(3)10-16(5)25(20)22(23,24)26-17(6)11-15(4)21(19)26/h7-11H,1-6H3
InChIKeyPRYJTSQLDZEQGR-UHFFFAOYSA-N
XLogP5.15
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.24
LogP ≤ 55.15
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-(2,6-dimethylphenyl)-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 8-(2,6-dimethylphenyl)-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 102082104) is 8-(2,6-dimethylphenyl)-2,2-difluoro-4,6,10,12-tetramethyl-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-(2,6-dimethylphenyl)-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 8-(2,6-dimethylphenyl)-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC1=CC(C)=[N+]2C1=C(c1c(C)cccc1C)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of 8-(2,6-dimethylphenyl)-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is PRYJTSQLDZEQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BF2N2/c1-12-8-7-9-13(2)18(12)19-20-14(3)10-16(5)25(20)22(23,24)26-17(6)11-15(4)21(19)26/h7-11H,1-6H3.
What are the key properties of 8-(2,6-dimethylphenyl)-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
8-(2,6-dimethylphenyl)-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 352.24 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dimethylphenyl)-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 102082104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).