(4-bromo-3-chlorobut-2-enyl)-triphenylphosphanium bromide

C22H20Br2ClP — CID 71402853

IUPAC(4-bromo-3-chlorobut-2-enyl)-triphenylphosphanium bromide
SMILESClC(=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CBr.[Br-]
InChIInChI=1S/C22H20BrClP.BrH/c23-18-19(24)16-17-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;/h1-16H,17-18H2;1H/q+1;/p-1
InChIKeyWUAOQOCTXVYWHW-UHFFFAOYSA-M
MW510.64 g/mol
LogP2.50
Rot. Bonds6

About (4-bromo-3-chlorobut-2-enyl)-triphenylphosphanium bromide

(4-bromo-3-chlorobut-2-enyl)-triphenylphosphanium bromide (PubChem CID 71402853) has the molecular formula C22H20Br2ClP and a molecular weight of 510.64 g/mol. Its IUPAC name is (4-bromo-3-chlorobut-2-enyl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(4-bromo-3-chlorobut-2-enyl)-triphenylphosphanium bromide
PubChem CID71402853
Molecular FormulaC22H20Br2ClP
Molecular Weight510.64 g/mol
Exact Mass507.94
IUPAC Name(4-bromo-3-chlorobut-2-enyl)-triphenylphosphanium bromide
SMILESClC(=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CBr.[Br-]
InChIInChI=1S/C22H20BrClP.BrH/c23-18-19(24)16-17-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;/h1-16H,17-18H2;1H/q+1;/p-1
InChIKeyWUAOQOCTXVYWHW-UHFFFAOYSA-M
XLogP2.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-(dideuterioamino)-3-hydroxyprop-2-enyl]-triphenylphosphanium
CID 139243703
[(E)-4-bromobut-2-enyl]-triphenylphosphanium;hydrobromide
CID 20833566
[(E)-4-hydroxybut-2-enyl]-triphenylphosphanium
CID 10894920
[(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride
CID 87981709
hydroxymethyl(triphenyl)phosphanium bromide
CID 18970177
10-bromodec-2-enyl(triphenyl)phosphanium bromide
CID 174231358
bromoethane;ethyl(triphenyl)phosphanium;bromide
CID 174716559
triphenyl(2-triphenylphosphaniumylethyl)phosphanium dibromide
CID 2785215
[(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium
CID 135021083
6-chlorohex-2-enyl(triphenyl)phosphanium bromide
CID 174231395
penta-2,4-dienyl(triphenyl)phosphanium bromide
CID 72767674
triphenyl(3,7,11-trimethyltrideca-2,6,10-trienyl)phosphanium chloride
CID 158884671

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chlorobut-2-enyl)-triphenylphosphanium bromide?
The IUPAC name of (4-bromo-3-chlorobut-2-enyl)-triphenylphosphanium bromide (CID 71402853) is (4-bromo-3-chlorobut-2-enyl)-triphenylphosphanium bromide.
What is the SMILES notation for (4-bromo-3-chlorobut-2-enyl)-triphenylphosphanium bromide?
The canonical SMILES for (4-bromo-3-chlorobut-2-enyl)-triphenylphosphanium bromide is ClC(=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CBr.[Br-].
What is the InChIKey of (4-bromo-3-chlorobut-2-enyl)-triphenylphosphanium bromide?
The InChIKey is WUAOQOCTXVYWHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20BrClP.BrH/c23-18-19(24)16-17-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;/h1-16H,17-18H2;1H/q+1;/p-1.
What are the key properties of (4-bromo-3-chlorobut-2-enyl)-triphenylphosphanium bromide?
(4-bromo-3-chlorobut-2-enyl)-triphenylphosphanium bromide has a molecular weight of 510.64 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chlorobut-2-enyl)-triphenylphosphanium bromide is sourced from PubChem (CID 71402853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).