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

C19H23BF2N2 — CID 46912123

IUPAC2,2-difluoro-8-hex-5-ynyl-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESC#CCCCCC1=C2C(C)=CC(C)=[N+]2[B-](F)(F)n2c(C)cc(C)c21
InChIInChI=1S/C19H23BF2N2/c1-6-7-8-9-10-17-18-13(2)11-15(4)23(18)20(21,22)24-16(5)12-14(3)19(17)24/h1,11-12H,7-10H2,2-5H3
InChIKeyIDBLRLJMZZRFGG-UHFFFAOYSA-N
MW328.22 g/mol
LogP4.68
Rot. Bonds4

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

2,2-difluoro-8-hex-5-ynyl-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 46912123) has the molecular formula C19H23BF2N2 and a molecular weight of 328.22 g/mol. Its IUPAC name is 2,2-difluoro-8-hex-5-ynyl-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 Name2,2-difluoro-8-hex-5-ynyl-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 CID46912123
Molecular FormulaC19H23BF2N2
Molecular Weight328.22 g/mol
Exact Mass328.19
IUPAC Name2,2-difluoro-8-hex-5-ynyl-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESC#CCCCCC1=C2C(C)=CC(C)=[N+]2[B-](F)(F)n2c(C)cc(C)c21
InChIInChI=1S/C19H23BF2N2/c1-6-7-8-9-10-17-18-13(2)11-15(4)23(18)20(21,22)24-16(5)12-14(3)19(17)24/h1,11-12H,7-10H2,2-5H3
InChIKeyIDBLRLJMZZRFGG-UHFFFAOYSA-N
XLogP4.68
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-8-hex-5-ynyl-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 2,2-difluoro-8-hex-5-ynyl-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 46912123) is 2,2-difluoro-8-hex-5-ynyl-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 2,2-difluoro-8-hex-5-ynyl-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 2,2-difluoro-8-hex-5-ynyl-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 C#CCCCCC1=C2C(C)=CC(C)=[N+]2[B-](F)(F)n2c(C)cc(C)c21.
What is the InChIKey of 2,2-difluoro-8-hex-5-ynyl-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 IDBLRLJMZZRFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BF2N2/c1-6-7-8-9-10-17-18-13(2)11-15(4)23(18)20(21,22)24-16(5)12-14(3)19(17)24/h1,11-12H,7-10H2,2-5H3.
What are the key properties of 2,2-difluoro-8-hex-5-ynyl-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-8-hex-5-ynyl-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 328.22 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-8-hex-5-ynyl-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 46912123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).