triphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium bromide

C41H38BrN2P2+ — CID 54599228

IUPACtriphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium bromide
SMILES[Br-].c1ccc([P+](CCN2CCC([P+](c3ccccc3)(c3ccccc3)c3ccccc3)=N2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H38N2P2.BrH/c1-7-19-35(20-8-1)44(36-21-9-2-10-22-36,37-23-11-3-12-24-37)34-33-43-32-31-41(42-43)45(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40;/h1-30H,31-34H2;1H/q+2;/p-1
InChIKeyHCLHKIKXJGWXFP-UHFFFAOYSA-M
MW700.62 g/mol
LogP4.00
Rot. Bonds10

About triphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium bromide

triphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium bromide (PubChem CID 54599228) has the molecular formula C41H38BrN2P2+ and a molecular weight of 700.62 g/mol. Its IUPAC name is triphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium bromide.

Molecular Properties

Compound Nametriphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium bromide
PubChem CID54599228
Molecular FormulaC41H38BrN2P2+
Molecular Weight700.62 g/mol
Exact Mass699.17
IUPAC Nametriphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium bromide
SMILES[Br-].c1ccc([P+](CCN2CCC([P+](c3ccccc3)(c3ccccc3)c3ccccc3)=N2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H38N2P2.BrH/c1-7-19-35(20-8-1)44(36-21-9-2-10-22-36,37-23-11-3-12-24-37)34-33-43-32-31-41(42-43)45(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40;/h1-30H,31-34H2;1H/q+2;/p-1
InChIKeyHCLHKIKXJGWXFP-UHFFFAOYSA-M
XLogP4.00
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.62
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium bromide?
The IUPAC name of triphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium bromide (CID 54599228) is triphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium bromide.
What is the SMILES notation for triphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium bromide?
The canonical SMILES for triphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium bromide is [Br-].c1ccc([P+](CCN2CCC([P+](c3ccccc3)(c3ccccc3)c3ccccc3)=N2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of triphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium bromide?
The InChIKey is HCLHKIKXJGWXFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H38N2P2.BrH/c1-7-19-35(20-8-1)44(36-21-9-2-10-22-36,37-23-11-3-12-24-37)34-33-43-32-31-41(42-43)45(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40;/h1-30H,31-34H2;1H/q+2;/p-1.
What are the key properties of triphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium bromide?
triphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium bromide has a molecular weight of 700.62 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium bromide is sourced from PubChem (CID 54599228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).