(2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide

C39H36Br2OP2+2 — CID 126957206

IUPAC(2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide
SMILESBr.Br.O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H34OP2.2BrH/c40-33(31-41(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)32-42(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39;;/h1-30H,31-32H2;2*1H/q+2;;
InChIKeyTYJRHVLZMSCGJY-UHFFFAOYSA-N
MW742.47 g/mol
LogP7.70
Rot. Bonds10

About (2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide

(2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide (PubChem CID 126957206) has the molecular formula C39H36Br2OP2+2 and a molecular weight of 742.47 g/mol. Its IUPAC name is (2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide.

Molecular Properties

Compound Name(2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide
PubChem CID126957206
Molecular FormulaC39H36Br2OP2+2
Molecular Weight742.47 g/mol
Exact Mass740.06
IUPAC Name(2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide
SMILESBr.Br.O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H34OP2.2BrH/c40-33(31-41(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)32-42(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39;;/h1-30H,31-32H2;2*1H/q+2;;
InChIKeyTYJRHVLZMSCGJY-UHFFFAOYSA-N
XLogP7.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.47
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-2-oxopropyl)-triphenylphosphanium chloride
CID 2773628
2-oxopentyl(triphenyl)phosphanium
CID 20542903
tris(carboxymethyl(triphenyl)phosphanium);ruthenium
CID 154640778
(6-chloro-2-oxohexyl)-triphenylphosphanium chloride
CID 20526427
2-hydroxyprop-2-enyl(triphenyl)phosphanium
CID 87987805
2-oxooctyl(triphenyl)phosphanium iodide
CID 158193505
(3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide
CID 19850748
[(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium
CID 6390562
[2-(methoxymethoxy)-2-oxoethyl]-triphenylphosphanium
CID 23119083
3-triphenylphosphaniumylpropanoate;hydrobromide
CID 131665697
[2-(cyclopropylamino)-2-oxoethyl]-triphenylphosphanium
CID 10363317
2-methoxycarbonylprop-2-enyl(triphenyl)phosphanium
CID 58085087

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide?
The IUPAC name of (2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide (CID 126957206) is (2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide.
What is the SMILES notation for (2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide?
The canonical SMILES for (2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide is Br.Br.O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide?
The InChIKey is TYJRHVLZMSCGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34OP2.2BrH/c40-33(31-41(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)32-42(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39;;/h1-30H,31-32H2;2*1H/q+2;;.
What are the key properties of (2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide?
(2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide has a molecular weight of 742.47 g/mol, XLogP of 7.70, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide is sourced from PubChem (CID 126957206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).