4-(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-pentaen-8-yl)-3,5-dimethylphenol

C21H23BF2N2O — CID 164993051

IUPAC4-(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-pentaen-8-yl)-3,5-dimethylphenol
SMILESCC1=CC(C)=[N+]2C1=C(c1c(C)cc(O)cc1C)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C21H23BF2N2O/c1-11-9-17(27)10-12(2)18(11)19-20-13(3)7-15(5)25(20)22(23,24)26-16(6)8-14(4)21(19)26/h7-10,27H,1-6H3
InChIKeyHDHSASRYDLDKFC-UHFFFAOYSA-N
MW368.24 g/mol
LogP4.86
Rot. Bonds1

About 4-(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-pentaen-8-yl)-3,5-dimethylphenol

4-(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-pentaen-8-yl)-3,5-dimethylphenol (PubChem CID 164993051) has the molecular formula C21H23BF2N2O and a molecular weight of 368.24 g/mol. Its IUPAC name is 4-(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-pentaen-8-yl)-3,5-dimethylphenol.

Molecular Properties

Compound Name4-(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-pentaen-8-yl)-3,5-dimethylphenol
PubChem CID164993051
Molecular FormulaC21H23BF2N2O
Molecular Weight368.24 g/mol
Exact Mass368.19
IUPAC Name4-(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-pentaen-8-yl)-3,5-dimethylphenol
SMILESCC1=CC(C)=[N+]2C1=C(c1c(C)cc(O)cc1C)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C21H23BF2N2O/c1-11-9-17(27)10-12(2)18(11)19-20-13(3)7-15(5)25(20)22(23,24)26-16(6)8-14(4)21(19)26/h7-10,27H,1-6H3
InChIKeyHDHSASRYDLDKFC-UHFFFAOYSA-N
XLogP4.86
TPSA28.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(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-pentaen-8-yl)-3,5-dimethylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(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-pentaen-8-yl)-3,5-dimethylphenol?
The IUPAC name of 4-(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-pentaen-8-yl)-3,5-dimethylphenol (CID 164993051) is 4-(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-pentaen-8-yl)-3,5-dimethylphenol.
What is the SMILES notation for 4-(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-pentaen-8-yl)-3,5-dimethylphenol?
The canonical SMILES for 4-(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-pentaen-8-yl)-3,5-dimethylphenol is CC1=CC(C)=[N+]2C1=C(c1c(C)cc(O)cc1C)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of 4-(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-pentaen-8-yl)-3,5-dimethylphenol?
The InChIKey is HDHSASRYDLDKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BF2N2O/c1-11-9-17(27)10-12(2)18(11)19-20-13(3)7-15(5)25(20)22(23,24)26-16(6)8-14(4)21(19)26/h7-10,27H,1-6H3.
What are the key properties of 4-(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-pentaen-8-yl)-3,5-dimethylphenol?
4-(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-pentaen-8-yl)-3,5-dimethylphenol has a molecular weight of 368.24 g/mol, XLogP of 4.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(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-pentaen-8-yl)-3,5-dimethylphenol is sourced from PubChem (CID 164993051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).