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

C41H38N2P2+2 — CID 6333336

IUPACtriphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium
SMILESc1ccc([P+](CCN2CCC([P+](c3ccccc3)(c3ccccc3)c3ccccc3)=N2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H38N2P2/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/q+2
InChIKeyCSONFTGQQYHDJW-UHFFFAOYSA-N
MW620.72 g/mol
LogP6.99
Rot. Bonds10

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

triphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium (PubChem CID 6333336) has the molecular formula C41H38N2P2+2 and a molecular weight of 620.72 g/mol. Its IUPAC name is triphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium.

Molecular Properties

Compound Nametriphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium
PubChem CID6333336
Molecular FormulaC41H38N2P2+2
Molecular Weight620.72 g/mol
Exact Mass620.25
IUPAC Nametriphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium
SMILESc1ccc([P+](CCN2CCC([P+](c3ccccc3)(c3ccccc3)c3ccccc3)=N2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H38N2P2/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/q+2
InChIKeyCSONFTGQQYHDJW-UHFFFAOYSA-N
XLogP6.99
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.72
LogP ≤ 56.99
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?
The IUPAC name of triphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium (CID 6333336) is triphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium.
What is the SMILES notation for triphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium?
The canonical SMILES for triphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium is 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?
The InChIKey is CSONFTGQQYHDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N2P2/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/q+2.
What are the key properties of triphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium?
triphenyl-[2-(5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl]phosphanium has a molecular weight of 620.72 g/mol, XLogP of 6.99, 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 is sourced from PubChem (CID 6333336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).