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

C20H21BF2N2 — CID 101387968

IUPAC2,2-difluoro-4,6,10,12-tetramethyl-8-(2-methylphenyl)-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(c1ccccc1C)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C20H21BF2N2/c1-12-8-6-7-9-17(12)18-19-13(2)10-15(4)24(19)21(22,23)25-16(5)11-14(3)20(18)25/h6-11H,1-5H3
InChIKeyHXASYXLNNPHVCZ-UHFFFAOYSA-N
MW338.21 g/mol
LogP4.84
Rot. Bonds1

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

2,2-difluoro-4,6,10,12-tetramethyl-8-(2-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 101387968) has the molecular formula C20H21BF2N2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 2,2-difluoro-4,6,10,12-tetramethyl-8-(2-methylphenyl)-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-4,6,10,12-tetramethyl-8-(2-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID101387968
Molecular FormulaC20H21BF2N2
Molecular Weight338.21 g/mol
Exact Mass338.18
IUPAC Name2,2-difluoro-4,6,10,12-tetramethyl-8-(2-methylphenyl)-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(c1ccccc1C)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C20H21BF2N2/c1-12-8-6-7-9-17(12)18-19-13(2)10-15(4)24(19)21(22,23)25-16(5)11-14(3)20(18)25/h6-11H,1-5H3
InChIKeyHXASYXLNNPHVCZ-UHFFFAOYSA-N
XLogP4.84
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 54.84
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-4,6,10,12-tetramethyl-8-(2-methylphenyl)-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-4,6,10,12-tetramethyl-8-(2-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 101387968) is 2,2-difluoro-4,6,10,12-tetramethyl-8-(2-methylphenyl)-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-4,6,10,12-tetramethyl-8-(2-methylphenyl)-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-4,6,10,12-tetramethyl-8-(2-methylphenyl)-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(c1ccccc1C)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of 2,2-difluoro-4,6,10,12-tetramethyl-8-(2-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is HXASYXLNNPHVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BF2N2/c1-12-8-6-7-9-17(12)18-19-13(2)10-15(4)24(19)21(22,23)25-16(5)11-14(3)20(18)25/h6-11H,1-5H3.
What are the key properties of 2,2-difluoro-4,6,10,12-tetramethyl-8-(2-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-4,6,10,12-tetramethyl-8-(2-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 338.21 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4,6,10,12-tetramethyl-8-(2-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 101387968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).