2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetraoctylboranuide

C53H92BF8P — CID 22638079

IUPAC2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetraoctylboranuide
SMILESCCCCCCCC[B-](CCCCCCCC)(CCCCCCCC)CCCCCCCC.CCC[PH2+]CC(C)CCC.Fc1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C32H68B.C12H2F8.C9H21P/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;13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17;1-4-6-9(3)8-10-7-5-2/h5-32H2,1-4H3;1-2H;9-10H,4-8H2,1-3H3/q-1;;/p+1
InChIKeyLRJISVOBIKWJKG-UHFFFAOYSA-O
MW923.09 g/mol
LogP20.59
Rot. Bonds35

About 2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetraoctylboranuide

2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetraoctylboranuide (PubChem CID 22638079) has the molecular formula C53H92BF8P and a molecular weight of 923.09 g/mol. Its IUPAC name is 2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetraoctylboranuide.

Molecular Properties

Compound Name2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetraoctylboranuide
PubChem CID22638079
Molecular FormulaC53H92BF8P
Molecular Weight923.09 g/mol
Exact Mass922.69
IUPAC Name2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetraoctylboranuide
SMILESCCCCCCCC[B-](CCCCCCCC)(CCCCCCCC)CCCCCCCC.CCC[PH2+]CC(C)CCC.Fc1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C32H68B.C12H2F8.C9H21P/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;13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17;1-4-6-9(3)8-10-7-5-2/h5-32H2,1-4H3;1-2H;9-10H,4-8H2,1-3H3/q-1;;/p+1
InChIKeyLRJISVOBIKWJKG-UHFFFAOYSA-O
XLogP20.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds35
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.09
LogP ≤ 520.59
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetraoctylboranuide?
The IUPAC name of 2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetraoctylboranuide (CID 22638079) is 2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetraoctylboranuide.
What is the SMILES notation for 2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetraoctylboranuide?
The canonical SMILES for 2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetraoctylboranuide is CCCCCCCC[B-](CCCCCCCC)(CCCCCCCC)CCCCCCCC.CCC[PH2+]CC(C)CCC.Fc1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetraoctylboranuide?
The InChIKey is LRJISVOBIKWJKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H68B.C12H2F8.C9H21P/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;13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17;1-4-6-9(3)8-10-7-5-2/h5-32H2,1-4H3;1-2H;9-10H,4-8H2,1-3H3/q-1;;/p+1.
What are the key properties of 2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetraoctylboranuide?
2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetraoctylboranuide has a molecular weight of 923.09 g/mol, XLogP of 20.59, 35 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetraoctylboranuide is sourced from PubChem (CID 22638079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).