tris(2-diphenylphosphanylethynyl)-phenylphosphanium

C48H35P4+ — CID 86132459

IUPACtris(2-diphenylphosphanylethynyl)-phenylphosphanium
SMILESC(#C[P+](C#CP(c1ccccc1)c1ccccc1)(C#CP(c1ccccc1)c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H35P4/c1-8-22-42(23-9-1)49(43-24-10-2-11-25-43)36-39-52(48-34-20-7-21-35-48,40-37-50(44-26-12-3-13-27-44)45-28-14-4-15-29-45)41-38-51(46-30-16-5-17-31-46)47-32-18-6-19-33-47/h1-35H/q+1
InChIKeyJGLCNACPLMNPTR-UHFFFAOYSA-N
MW735.70 g/mol
LogP9.48
Rot. Bonds7

About tris(2-diphenylphosphanylethynyl)-phenylphosphanium

tris(2-diphenylphosphanylethynyl)-phenylphosphanium (PubChem CID 86132459) has the molecular formula C48H35P4+ and a molecular weight of 735.70 g/mol. Its IUPAC name is tris(2-diphenylphosphanylethynyl)-phenylphosphanium.

Molecular Properties

Compound Nametris(2-diphenylphosphanylethynyl)-phenylphosphanium
PubChem CID86132459
Molecular FormulaC48H35P4+
Molecular Weight735.70 g/mol
Exact Mass735.17
IUPAC Nametris(2-diphenylphosphanylethynyl)-phenylphosphanium
SMILESC(#C[P+](C#CP(c1ccccc1)c1ccccc1)(C#CP(c1ccccc1)c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H35P4/c1-8-22-42(23-9-1)49(43-24-10-2-11-25-43)36-39-52(48-34-20-7-21-35-48,40-37-50(44-26-12-3-13-27-44)45-28-14-4-15-29-45)41-38-51(46-30-16-5-17-31-46)47-32-18-6-19-33-47/h1-35H/q+1
InChIKeyJGLCNACPLMNPTR-UHFFFAOYSA-N
XLogP9.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.70
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-diphenylphosphanyl-N,N-dimethylprop-2-yn-1-amine
CID 11288608
diphenyl(2-pyridin-2-ylethynyl)phosphane
CID 12983143
triphenyl-[phenyl-[phenyl(triphenylphosphaniumyl)phosphanyl]phosphanyl]phosphanium
CID 139118369
cycloprop-2-en-1-yl(triphenyl)phosphanium
CID 3452771
3,3-dimethylbut-1-ynyl-(2-fluorophenyl)-phenylphosphane
CID 150051409
triphenylphosphane
CID 139056248
magnesium;methanidyl(diphenyl)phosphane;chloride
CID 87245376
boric acid;triphenylphosphane
CID 173323232
platinum;triphenylphosphane
CID 159264630
nickel;tetrakis(triphenylphosphane)
CID 161328494
palladium;bis(triphenylphosphane)
CID 10122028
palladium;tetraphenylphosphanium
CID 76575044

Frequently Asked Questions

What is the IUPAC name of tris(2-diphenylphosphanylethynyl)-phenylphosphanium?
The IUPAC name of tris(2-diphenylphosphanylethynyl)-phenylphosphanium (CID 86132459) is tris(2-diphenylphosphanylethynyl)-phenylphosphanium.
What is the SMILES notation for tris(2-diphenylphosphanylethynyl)-phenylphosphanium?
The canonical SMILES for tris(2-diphenylphosphanylethynyl)-phenylphosphanium is C(#C[P+](C#CP(c1ccccc1)c1ccccc1)(C#CP(c1ccccc1)c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.
What is the InChIKey of tris(2-diphenylphosphanylethynyl)-phenylphosphanium?
The InChIKey is JGLCNACPLMNPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35P4/c1-8-22-42(23-9-1)49(43-24-10-2-11-25-43)36-39-52(48-34-20-7-21-35-48,40-37-50(44-26-12-3-13-27-44)45-28-14-4-15-29-45)41-38-51(46-30-16-5-17-31-46)47-32-18-6-19-33-47/h1-35H/q+1.
What are the key properties of tris(2-diphenylphosphanylethynyl)-phenylphosphanium?
tris(2-diphenylphosphanylethynyl)-phenylphosphanium has a molecular weight of 735.70 g/mol, XLogP of 9.48, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-diphenylphosphanylethynyl)-phenylphosphanium is sourced from PubChem (CID 86132459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).