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

C22H33BF2N2 — CID 15294195

IUPAC5,11-dibutyl-2,2-difluoro-4,6,8,10,12-pentamethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCCCCC1=C(C)C2=C(C)c3c(C)c(CCCC)c(C)n3[B-](F)(F)[N+]2=C1C
InChIInChI=1S/C22H33BF2N2/c1-8-10-12-19-14(3)21-16(5)22-15(4)20(13-11-9-2)18(7)27(22)23(24,25)26(21)17(19)6/h8-13H2,1-7H3
InChIKeyXWUUMDJCWNZHAZ-UHFFFAOYSA-N
MW374.33 g/mol
LogP6.41
Rot. Bonds6

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

5,11-dibutyl-2,2-difluoro-4,6,8,10,12-pentamethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 15294195) has the molecular formula C22H33BF2N2 and a molecular weight of 374.33 g/mol. Its IUPAC name is 5,11-dibutyl-2,2-difluoro-4,6,8,10,12-pentamethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name5,11-dibutyl-2,2-difluoro-4,6,8,10,12-pentamethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID15294195
Molecular FormulaC22H33BF2N2
Molecular Weight374.33 g/mol
Exact Mass374.27
IUPAC Name5,11-dibutyl-2,2-difluoro-4,6,8,10,12-pentamethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCCCCC1=C(C)C2=C(C)c3c(C)c(CCCC)c(C)n3[B-](F)(F)[N+]2=C1C
InChIInChI=1S/C22H33BF2N2/c1-8-10-12-19-14(3)21-16(5)22-15(4)20(13-11-9-2)18(7)27(22)23(24,25)26(21)17(19)6/h8-13H2,1-7H3
InChIKeyXWUUMDJCWNZHAZ-UHFFFAOYSA-N
XLogP6.41
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.33
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,11-dibutyl-2,2-difluoro-4,6,8,10,12-pentamethyl-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-dibutyl-2,2-difluoro-4,6,8,10,12-pentamethyl-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-dibutyl-2,2-difluoro-4,6,8,10,12-pentamethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 15294195) is 5,11-dibutyl-2,2-difluoro-4,6,8,10,12-pentamethyl-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-dibutyl-2,2-difluoro-4,6,8,10,12-pentamethyl-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-dibutyl-2,2-difluoro-4,6,8,10,12-pentamethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CCCCC1=C(C)C2=C(C)c3c(C)c(CCCC)c(C)n3[B-](F)(F)[N+]2=C1C.
What is the InChIKey of 5,11-dibutyl-2,2-difluoro-4,6,8,10,12-pentamethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is XWUUMDJCWNZHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BF2N2/c1-8-10-12-19-14(3)21-16(5)22-15(4)20(13-11-9-2)18(7)27(22)23(24,25)26(21)17(19)6/h8-13H2,1-7H3.
What are the key properties of 5,11-dibutyl-2,2-difluoro-4,6,8,10,12-pentamethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
5,11-dibutyl-2,2-difluoro-4,6,8,10,12-pentamethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 374.33 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dibutyl-2,2-difluoro-4,6,8,10,12-pentamethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 15294195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).