5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C26H33BF2N2 — CID 101363500

IUPAC5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCCC1=C(C)C2=C(c3c(C)cc(C)cc3C)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C
InChIInChI=1S/C26H33BF2N2/c1-10-21-17(6)25-24(23-15(4)12-14(3)13-16(23)5)26-18(7)22(11-2)20(9)31(26)27(28,29)30(25)19(21)8/h12-13H,10-11H2,1-9H3
InChIKeyLSLYTNZOWUGEJS-UHFFFAOYSA-N
MW422.37 g/mol
LogP6.80
Rot. Bonds3

About 5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-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 101363500) has the molecular formula C26H33BF2N2 and a molecular weight of 422.37 g/mol. Its IUPAC name is 5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-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 Name5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-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 CID101363500
Molecular FormulaC26H33BF2N2
Molecular Weight422.37 g/mol
Exact Mass422.27
IUPAC Name5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCCC1=C(C)C2=C(c3c(C)cc(C)cc3C)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C
InChIInChI=1S/C26H33BF2N2/c1-10-21-17(6)25-24(23-15(4)12-14(3)13-16(23)5)26-18(7)22(11-2)20(9)31(26)27(28,29)30(25)19(21)8/h12-13H,10-11H2,1-9H3
InChIKeyLSLYTNZOWUGEJS-UHFFFAOYSA-N
XLogP6.80
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.37
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-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 5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-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 101363500) is 5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-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 5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-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 5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-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 CCC1=C(C)C2=C(c3c(C)cc(C)cc3C)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C.
What is the InChIKey of 5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-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 LSLYTNZOWUGEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BF2N2/c1-10-21-17(6)25-24(23-15(4)12-14(3)13-16(23)5)26-18(7)22(11-2)20(9)31(26)27(28,29)30(25)19(21)8/h12-13H,10-11H2,1-9H3.
What are the key properties of 5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-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 422.37 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-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 101363500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).