2-(3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl-triphenylphosphanium dibromide

C42H40Br2N2P2 — CID 45048591

IUPAC2-(3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl-triphenylphosphanium dibromide
SMILESCC1CC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)=NN1CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-]
InChIInChI=1S/C42H40N2P2.2BrH/c1-35-34-42(46(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41)43-44(35)32-33-45(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38;;/h2-31,35H,32-34H2,1H3;2*1H/q+2;;/p-2
InChIKeyYSWDILOHIAQDDR-UHFFFAOYSA-L
MW794.55 g/mol
LogP1.39
Rot. Bonds10

About 2-(3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl-triphenylphosphanium dibromide

2-(3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl-triphenylphosphanium dibromide (PubChem CID 45048591) has the molecular formula C42H40Br2N2P2 and a molecular weight of 794.55 g/mol. Its IUPAC name is 2-(3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl-triphenylphosphanium dibromide.

Molecular Properties

Compound Name2-(3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl-triphenylphosphanium dibromide
PubChem CID45048591
Molecular FormulaC42H40Br2N2P2
Molecular Weight794.55 g/mol
Exact Mass792.10
IUPAC Name2-(3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl-triphenylphosphanium dibromide
SMILESCC1CC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)=NN1CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-]
InChIInChI=1S/C42H40N2P2.2BrH/c1-35-34-42(46(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41)43-44(35)32-33-45(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38;;/h2-31,35H,32-34H2,1H3;2*1H/q+2;;/p-2
InChIKeyYSWDILOHIAQDDR-UHFFFAOYSA-L
XLogP1.39
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500794.55
LogP ≤ 51.39
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 2-(3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl-triphenylphosphanium dibromide?
The IUPAC name of 2-(3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl-triphenylphosphanium dibromide (CID 45048591) is 2-(3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl-triphenylphosphanium dibromide.
What is the SMILES notation for 2-(3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl-triphenylphosphanium dibromide?
The canonical SMILES for 2-(3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl-triphenylphosphanium dibromide is CC1CC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)=NN1CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-].
What is the InChIKey of 2-(3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl-triphenylphosphanium dibromide?
The InChIKey is YSWDILOHIAQDDR-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H40N2P2.2BrH/c1-35-34-42(46(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41)43-44(35)32-33-45(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38;;/h2-31,35H,32-34H2,1H3;2*1H/q+2;;/p-2.
What are the key properties of 2-(3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl-triphenylphosphanium dibromide?
2-(3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl-triphenylphosphanium dibromide has a molecular weight of 794.55 g/mol, XLogP of 1.39, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl)ethyl-triphenylphosphanium dibromide is sourced from PubChem (CID 45048591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).