[2,5-diiodo-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium dibromide

C44H36Br2I2P2 — CID 23655557

IUPAC[2,5-diiodo-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium dibromide
SMILESIc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(I)cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-]
InChIInChI=1S/C44H36I2P2.2BrH/c45-43-32-36(34-48(40-25-13-4-14-26-40,41-27-15-5-16-28-41)42-29-17-6-18-30-42)44(46)31-35(43)33-47(37-19-7-1-8-20-37,38-21-9-2-10-22-38)39-23-11-3-12-24-39;;/h1-32H,33-34H2;2*1H/q+2;;/p-2
InChIKeyIDULGFWGAGVYMA-UHFFFAOYSA-L
MW1040.34 g/mol
LogP3.89
Rot. Bonds10

About [2,5-diiodo-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium dibromide

[2,5-diiodo-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium dibromide (PubChem CID 23655557) has the molecular formula C44H36Br2I2P2 and a molecular weight of 1040.34 g/mol. Its IUPAC name is [2,5-diiodo-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium dibromide.

Molecular Properties

Compound Name[2,5-diiodo-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium dibromide
PubChem CID23655557
Molecular FormulaC44H36Br2I2P2
Molecular Weight1040.34 g/mol
Exact Mass1037.87
IUPAC Name[2,5-diiodo-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium dibromide
SMILESIc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(I)cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-]
InChIInChI=1S/C44H36I2P2.2BrH/c45-43-32-36(34-48(40-25-13-4-14-26-40,41-27-15-5-16-28-41)42-29-17-6-18-30-42)44(46)31-35(43)33-47(37-19-7-1-8-20-37,38-21-9-2-10-22-38)39-23-11-3-12-24-39;;/h1-32H,33-34H2;2*1H/q+2;;/p-2
InChIKeyIDULGFWGAGVYMA-UHFFFAOYSA-L
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001040.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2-ethylphenyl)methyl-triphenylphosphanium bromide
CID 87630511
(2-hydroxyphenyl)methyl-triphenylphosphanium iodide
CID 158901182
(2,5-diethylphenyl)methyl-triphenylphosphanium bromide
CID 87629549
(4-bromo-2-fluorophenyl)methyl-triphenylphosphanium bromide
CID 11114149
(2-bromophenyl)methyl-triphenylphosphanium;hydrobromide
CID 174764929
(2-methylphenyl)methyl-triphenylphosphanium iodide
CID 169490817
naphthalen-1-ylmethyl(triphenyl)phosphanium
CID 2734114
triphenyl(2-triphenylphosphaniumylethyl)phosphanium dibromide
CID 2785215
(2,5-dichlorothiophen-3-yl)methyl-triphenylphosphanium chloride
CID 86633161
[2-chloro-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium
CID 102469105
bis(benzyl(triphenyl)phosphanium) dichloride
CID 161237104
[2-(2-bromoethyl)phenyl]methyl-triphenylphosphanium
CID 5143606

Frequently Asked Questions

What is the IUPAC name of [2,5-diiodo-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium dibromide?
The IUPAC name of [2,5-diiodo-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium dibromide (CID 23655557) is [2,5-diiodo-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium dibromide.
What is the SMILES notation for [2,5-diiodo-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium dibromide?
The canonical SMILES for [2,5-diiodo-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium dibromide is Ic1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(I)cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-].
What is the InChIKey of [2,5-diiodo-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium dibromide?
The InChIKey is IDULGFWGAGVYMA-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H36I2P2.2BrH/c45-43-32-36(34-48(40-25-13-4-14-26-40,41-27-15-5-16-28-41)42-29-17-6-18-30-42)44(46)31-35(43)33-47(37-19-7-1-8-20-37,38-21-9-2-10-22-38)39-23-11-3-12-24-39;;/h1-32H,33-34H2;2*1H/q+2;;/p-2.
What are the key properties of [2,5-diiodo-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium dibromide?
[2,5-diiodo-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium dibromide has a molecular weight of 1040.34 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-diiodo-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium dibromide is sourced from PubChem (CID 23655557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).