5,11-ditert-butyl-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

C21H31BF2N2 — CID 20775350

IUPAC5,11-ditert-butyl-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=C(C(C)(C)C)C(C)=[N+]2C1=Cc1c(C)c(C(C)(C)C)c(C)n1[B-]2(F)F
InChIInChI=1S/C21H31BF2N2/c1-12-16-11-17-13(2)19(21(8,9)10)15(4)26(17)22(23,24)25(16)14(3)18(12)20(5,6)7/h11H,1-10H3
InChIKeyYOUJORYLBGPNSL-UHFFFAOYSA-N
MW360.30 g/mol
LogP5.83
Rot. Bonds

About 5,11-ditert-butyl-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

5,11-ditert-butyl-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 20775350) has the molecular formula C21H31BF2N2 and a molecular weight of 360.30 g/mol. Its IUPAC name is 5,11-ditert-butyl-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 Name5,11-ditert-butyl-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 CID20775350
Molecular FormulaC21H31BF2N2
Molecular Weight360.30 g/mol
Exact Mass360.25
IUPAC Name5,11-ditert-butyl-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=C(C(C)(C)C)C(C)=[N+]2C1=Cc1c(C)c(C(C)(C)C)c(C)n1[B-]2(F)F
InChIInChI=1S/C21H31BF2N2/c1-12-16-11-17-13(2)19(21(8,9)10)15(4)26(17)22(23,24)25(16)14(3)18(12)20(5,6)7/h11H,1-10H3
InChIKeyYOUJORYLBGPNSL-UHFFFAOYSA-N
XLogP5.83
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.30
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,11-ditert-butyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-ditert-butyl-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 5,11-ditert-butyl-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 20775350) is 5,11-ditert-butyl-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 5,11-ditert-butyl-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 5,11-ditert-butyl-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=C(C(C)(C)C)C(C)=[N+]2C1=Cc1c(C)c(C(C)(C)C)c(C)n1[B-]2(F)F.
What is the InChIKey of 5,11-ditert-butyl-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 YOUJORYLBGPNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BF2N2/c1-12-16-11-17-13(2)19(21(8,9)10)15(4)26(17)22(23,24)25(16)14(3)18(12)20(5,6)7/h11H,1-10H3.
What are the key properties of 5,11-ditert-butyl-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?
5,11-ditert-butyl-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 360.30 g/mol, XLogP of 5.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-ditert-butyl-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 20775350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).