1,1-bis(2,3,4,5,6-pentafluorophenyl)-5-azonia-1-boranuidaspiro[4.5]decane

C20H16BF10N — CID 102291936

IUPAC1,1-bis(2,3,4,5,6-pentafluorophenyl)-5-azonia-1-boranuidaspiro[4.5]decane
SMILESFc1c(F)c(F)c([B-]2(c3c(F)c(F)c(F)c(F)c3F)CCC[N+]23CCCCC3)c(F)c1F
InChIInChI=1S/C20H16BF10N/c22-11-9(12(23)16(27)19(30)15(11)26)21(5-4-8-32(21)6-2-1-3-7-32)10-13(24)17(28)20(31)18(29)14(10)25/h1-8H2
InChIKeyHJIBNAVGACQSPD-UHFFFAOYSA-N
MW471.15 g/mol
LogP4.54
Rot. Bonds2

About 1,1-bis(2,3,4,5,6-pentafluorophenyl)-5-azonia-1-boranuidaspiro[4.5]decane

1,1-bis(2,3,4,5,6-pentafluorophenyl)-5-azonia-1-boranuidaspiro[4.5]decane (PubChem CID 102291936) has the molecular formula C20H16BF10N and a molecular weight of 471.15 g/mol. Its IUPAC name is 1,1-bis(2,3,4,5,6-pentafluorophenyl)-5-azonia-1-boranuidaspiro[4.5]decane.

Molecular Properties

Compound Name1,1-bis(2,3,4,5,6-pentafluorophenyl)-5-azonia-1-boranuidaspiro[4.5]decane
PubChem CID102291936
Molecular FormulaC20H16BF10N
Molecular Weight471.15 g/mol
Exact Mass471.12
IUPAC Name1,1-bis(2,3,4,5,6-pentafluorophenyl)-5-azonia-1-boranuidaspiro[4.5]decane
SMILESFc1c(F)c(F)c([B-]2(c3c(F)c(F)c(F)c(F)c3F)CCC[N+]23CCCCC3)c(F)c1F
InChIInChI=1S/C20H16BF10N/c22-11-9(12(23)16(27)19(30)15(11)26)21(5-4-8-32(21)6-2-1-3-7-32)10-13(24)17(28)20(31)18(29)14(10)25/h1-8H2
InChIKeyHJIBNAVGACQSPD-UHFFFAOYSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.15
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1,1-bis(2,3,4,5,6-pentafluorophenyl)-5-azonia-1-boranuidaspiro[4.5]decane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2,3,4,5,6-pentafluorophenyl)-5-azonia-1-boranuidaspiro[4.5]decane?
The IUPAC name of 1,1-bis(2,3,4,5,6-pentafluorophenyl)-5-azonia-1-boranuidaspiro[4.5]decane (CID 102291936) is 1,1-bis(2,3,4,5,6-pentafluorophenyl)-5-azonia-1-boranuidaspiro[4.5]decane.
What is the SMILES notation for 1,1-bis(2,3,4,5,6-pentafluorophenyl)-5-azonia-1-boranuidaspiro[4.5]decane?
The canonical SMILES for 1,1-bis(2,3,4,5,6-pentafluorophenyl)-5-azonia-1-boranuidaspiro[4.5]decane is Fc1c(F)c(F)c([B-]2(c3c(F)c(F)c(F)c(F)c3F)CCC[N+]23CCCCC3)c(F)c1F.
What is the InChIKey of 1,1-bis(2,3,4,5,6-pentafluorophenyl)-5-azonia-1-boranuidaspiro[4.5]decane?
The InChIKey is HJIBNAVGACQSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BF10N/c22-11-9(12(23)16(27)19(30)15(11)26)21(5-4-8-32(21)6-2-1-3-7-32)10-13(24)17(28)20(31)18(29)14(10)25/h1-8H2.
What are the key properties of 1,1-bis(2,3,4,5,6-pentafluorophenyl)-5-azonia-1-boranuidaspiro[4.5]decane?
1,1-bis(2,3,4,5,6-pentafluorophenyl)-5-azonia-1-boranuidaspiro[4.5]decane has a molecular weight of 471.15 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2,3,4,5,6-pentafluorophenyl)-5-azonia-1-boranuidaspiro[4.5]decane is sourced from PubChem (CID 102291936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).