tris(dichloromethyl)-triphenylphosphaniumylboranuide

C21H18BCl6P — CID 134904358

IUPACtris(dichloromethyl)-triphenylphosphaniumylboranuide
SMILESClC(Cl)[B-](C(Cl)Cl)(C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18BCl6P/c23-19(24)22(20(25)26,21(27)28)29(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19-21H
InChIKeyKIIALPUSKQNDLN-UHFFFAOYSA-N
MW524.88 g/mol
LogP6.95
Rot. Bonds7

About tris(dichloromethyl)-triphenylphosphaniumylboranuide

tris(dichloromethyl)-triphenylphosphaniumylboranuide (PubChem CID 134904358) has the molecular formula C21H18BCl6P and a molecular weight of 524.88 g/mol. Its IUPAC name is tris(dichloromethyl)-triphenylphosphaniumylboranuide.

Molecular Properties

Compound Nametris(dichloromethyl)-triphenylphosphaniumylboranuide
PubChem CID134904358
Molecular FormulaC21H18BCl6P
Molecular Weight524.88 g/mol
Exact Mass521.94
IUPAC Nametris(dichloromethyl)-triphenylphosphaniumylboranuide
SMILESClC(Cl)[B-](C(Cl)Cl)(C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18BCl6P/c23-19(24)22(20(25)26,21(27)28)29(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19-21H
InChIKeyKIIALPUSKQNDLN-UHFFFAOYSA-N
XLogP6.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.88
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

chloro-ethyl-diphenylphosphanium
CID 15830242
dichlororuthenium;tris(tetraphenylphosphanium)
CID 173166250
dichloromethylbenzene;ethene
CID 157063786
palladium;tetraphenylphosphanium
CID 76575044
triphenyl(trichloromethyl)phosphanium
CID 23415418
triphenyl-[phenyl-[phenyl(triphenylphosphaniumyl)phosphanyl]phosphanyl]phosphanium
CID 139118369
cycloprop-2-en-1-yl(triphenyl)phosphanium
CID 3452771
beryllium;1,1'-biphenyl;hydride
CID 173156439
dichloromethylbenzene
CID 7411
tetradecakis(oxygen(2-));rhenium;tetrakis(tetraphenylphosphanium)
CID 139134309
CID 155673971
CID 155673971
chloro-(2-chlorophenyl)-diphenylphosphanium
CID 141327691

Frequently Asked Questions

What is the IUPAC name of tris(dichloromethyl)-triphenylphosphaniumylboranuide?
The IUPAC name of tris(dichloromethyl)-triphenylphosphaniumylboranuide (CID 134904358) is tris(dichloromethyl)-triphenylphosphaniumylboranuide.
What is the SMILES notation for tris(dichloromethyl)-triphenylphosphaniumylboranuide?
The canonical SMILES for tris(dichloromethyl)-triphenylphosphaniumylboranuide is ClC(Cl)[B-](C(Cl)Cl)(C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tris(dichloromethyl)-triphenylphosphaniumylboranuide?
The InChIKey is KIIALPUSKQNDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BCl6P/c23-19(24)22(20(25)26,21(27)28)29(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19-21H.
What are the key properties of tris(dichloromethyl)-triphenylphosphaniumylboranuide?
tris(dichloromethyl)-triphenylphosphaniumylboranuide has a molecular weight of 524.88 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dichloromethyl)-triphenylphosphaniumylboranuide is sourced from PubChem (CID 134904358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).