1-(2,3,4,5,6-pentafluorophenyl)piperidin-1-ium;tetraoctylboranuide

C43H79BF5N — CID 18388719

IUPAC1-(2,3,4,5,6-pentafluorophenyl)piperidin-1-ium;tetraoctylboranuide
SMILESCCCCCCCC[B-](CCCCCCCC)(CCCCCCCC)CCCCCCCC.Fc1c(F)c(F)c([NH+]2CCCCC2)c(F)c1F
InChIInChI=1S/C32H68B.C11H10F5N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;12-6-7(13)9(15)11(10(16)8(6)14)17-4-2-1-3-5-17/h5-32H2,1-4H3;1-5H2/q-1;/p+1
InChIKeyYPQRZAWZCBSHOH-UHFFFAOYSA-O
MW715.91 g/mol
LogP14.96
Rot. Bonds29

About 1-(2,3,4,5,6-pentafluorophenyl)piperidin-1-ium;tetraoctylboranuide

1-(2,3,4,5,6-pentafluorophenyl)piperidin-1-ium;tetraoctylboranuide (PubChem CID 18388719) has the molecular formula C43H79BF5N and a molecular weight of 715.91 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)piperidin-1-ium;tetraoctylboranuide.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)piperidin-1-ium;tetraoctylboranuide
PubChem CID18388719
Molecular FormulaC43H79BF5N
Molecular Weight715.91 g/mol
Exact Mass715.62
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)piperidin-1-ium;tetraoctylboranuide
SMILESCCCCCCCC[B-](CCCCCCCC)(CCCCCCCC)CCCCCCCC.Fc1c(F)c(F)c([NH+]2CCCCC2)c(F)c1F
InChIInChI=1S/C32H68B.C11H10F5N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;12-6-7(13)9(15)11(10(16)8(6)14)17-4-2-1-3-5-17/h5-32H2,1-4H3;1-5H2/q-1;/p+1
InChIKeyYPQRZAWZCBSHOH-UHFFFAOYSA-O
XLogP14.96
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds29
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.91
LogP ≤ 514.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

cyclopropane;octadecane
CID 174865519
cyclopropane;icosane
CID 162221728
hexyl-methyl-(2,3,4,5-tetrafluorophenyl)azanium;tetraoctylboranuide
CID 22638147
butyl-methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrapentylboranuide
CID 22637978
cyclobutane;ethane;hexane
CID 143857678
alumane;cyclohexane;hexane
CID 175455201
cyclopentane;heptan-1-ol
CID 67743397
aluminum;diheptylalumanylium;tetrakis(2,3,4,5,6-pentafluorobenzenethiolate)
CID 174808459
2,3,4,5,6-pentafluoro-N-nonadecyl-N-octadecylaniline
CID 175415242
butane;cyclooctane;molecular iodine;nonane
CID 162136863
cyclohexane;isocyanic acid;nonadecane
CID 173074334
potassium trifluoro(octyl)boranuide
CID 23669709

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)piperidin-1-ium;tetraoctylboranuide?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)piperidin-1-ium;tetraoctylboranuide (CID 18388719) is 1-(2,3,4,5,6-pentafluorophenyl)piperidin-1-ium;tetraoctylboranuide.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)piperidin-1-ium;tetraoctylboranuide?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)piperidin-1-ium;tetraoctylboranuide is CCCCCCCC[B-](CCCCCCCC)(CCCCCCCC)CCCCCCCC.Fc1c(F)c(F)c([NH+]2CCCCC2)c(F)c1F.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)piperidin-1-ium;tetraoctylboranuide?
The InChIKey is YPQRZAWZCBSHOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H68B.C11H10F5N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;12-6-7(13)9(15)11(10(16)8(6)14)17-4-2-1-3-5-17/h5-32H2,1-4H3;1-5H2/q-1;/p+1.
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)piperidin-1-ium;tetraoctylboranuide?
1-(2,3,4,5,6-pentafluorophenyl)piperidin-1-ium;tetraoctylboranuide has a molecular weight of 715.91 g/mol, XLogP of 14.96, 29 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)piperidin-1-ium;tetraoctylboranuide is sourced from PubChem (CID 18388719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).