benzyl-[4-(2-fluoroethoxy)phenyl]-diphenylphosphanium;bromomethylbenzene;[4-(2-fluoroethoxy)phenyl]-diphenylphosphane;hydrobromide

C54H51Br2F2O2P2+ — CID 161261294

IUPACbenzyl-[4-(2-fluoroethoxy)phenyl]-diphenylphosphanium;bromomethylbenzene;[4-(2-fluoroethoxy)phenyl]-diphenylphosphane;hydrobromide
SMILESBr.BrCc1ccccc1.FCCOc1ccc(P(c2ccccc2)c2ccccc2)cc1.FCCOc1ccc([P+](Cc2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H25FOP.C20H18FOP.C7H7Br.BrH/c28-20-21-29-24-16-18-27(19-17-24)30(25-12-6-2-7-13-25,26-14-8-3-9-15-26)22-23-10-4-1-5-11-23;21-15-16-22-17-11-13-20(14-12-17)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19;8-6-7-4-2-1-3-5-7;/h1-19H,20-22H2;1-14H,15-16H2;1-5H,6H2;1H/q+1;;;
InChIKeyGQRRXIGEEOAHNK-UHFFFAOYSA-N
MW991.75 g/mol
LogP12.48
Rot. Bonds15

About benzyl-[4-(2-fluoroethoxy)phenyl]-diphenylphosphanium;bromomethylbenzene;[4-(2-fluoroethoxy)phenyl]-diphenylphosphane;hydrobromide

benzyl-[4-(2-fluoroethoxy)phenyl]-diphenylphosphanium;bromomethylbenzene;[4-(2-fluoroethoxy)phenyl]-diphenylphosphane;hydrobromide (PubChem CID 161261294) has the molecular formula C54H51Br2F2O2P2+ and a molecular weight of 991.75 g/mol. Its IUPAC name is benzyl-[4-(2-fluoroethoxy)phenyl]-diphenylphosphanium;bromomethylbenzene;[4-(2-fluoroethoxy)phenyl]-diphenylphosphane;hydrobromide.

Molecular Properties

Compound Namebenzyl-[4-(2-fluoroethoxy)phenyl]-diphenylphosphanium;bromomethylbenzene;[4-(2-fluoroethoxy)phenyl]-diphenylphosphane;hydrobromide
PubChem CID161261294
Molecular FormulaC54H51Br2F2O2P2+
Molecular Weight991.75 g/mol
Exact Mass989.17
IUPAC Namebenzyl-[4-(2-fluoroethoxy)phenyl]-diphenylphosphanium;bromomethylbenzene;[4-(2-fluoroethoxy)phenyl]-diphenylphosphane;hydrobromide
SMILESBr.BrCc1ccccc1.FCCOc1ccc(P(c2ccccc2)c2ccccc2)cc1.FCCOc1ccc([P+](Cc2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H25FOP.C20H18FOP.C7H7Br.BrH/c28-20-21-29-24-16-18-27(19-17-24)30(25-12-6-2-7-13-25,26-14-8-3-9-15-26)22-23-10-4-1-5-11-23;21-15-16-22-17-11-13-20(14-12-17)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19;8-6-7-4-2-1-3-5-7;/h1-19H,20-22H2;1-14H,15-16H2;1-5H,6H2;1H/q+1;;;
InChIKeyGQRRXIGEEOAHNK-UHFFFAOYSA-N
XLogP12.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.75
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl-[4-(2-fluoroethoxy)phenyl]-diphenylphosphanium;bromomethylbenzene;[4-(2-fluoroethoxy)phenyl]-diphenylphosphane;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl-[4-(2-(18F)fluoroethoxy)phenyl]-diphenylphosphanium bromide
CID 162029575
benzyl(triphenyl)phosphanium;triphenylphosphane
CID 90751570
[4-(2-fluoroethoxy)phenyl]-diphenyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phosphanium
CID 134222875
[4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride
CID 23124752
triphenyl-[[4-(4-phenylbutoxy)phenyl]methyl]phosphanium
CID 23124762
[4-(2-fluoroethoxy)phenyl]-methyl-diphenylphosphanium;hydroiodide
CID 159530112
bis(benzyl(triphenyl)phosphanium) dichloride
CID 161237104
(4-butoxyphenyl)methyl-triphenylphosphanium acetate
CID 87191199
triphenyl-[[4-(trifluoromethoxy)phenyl]methyl]phosphanium
CID 10673816
[4-(bromomethyl)phenyl]methyl-tris(4-methoxyphenyl)phosphanium bromide
CID 23631361
(4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride
CID 174834857
(4-ethoxyphenyl)methyl-triphenylphosphanium bromide
CID 2724470

Frequently Asked Questions

What is the IUPAC name of benzyl-[4-(2-fluoroethoxy)phenyl]-diphenylphosphanium;bromomethylbenzene;[4-(2-fluoroethoxy)phenyl]-diphenylphosphane;hydrobromide?
The IUPAC name of benzyl-[4-(2-fluoroethoxy)phenyl]-diphenylphosphanium;bromomethylbenzene;[4-(2-fluoroethoxy)phenyl]-diphenylphosphane;hydrobromide (CID 161261294) is benzyl-[4-(2-fluoroethoxy)phenyl]-diphenylphosphanium;bromomethylbenzene;[4-(2-fluoroethoxy)phenyl]-diphenylphosphane;hydrobromide.
What is the SMILES notation for benzyl-[4-(2-fluoroethoxy)phenyl]-diphenylphosphanium;bromomethylbenzene;[4-(2-fluoroethoxy)phenyl]-diphenylphosphane;hydrobromide?
The canonical SMILES for benzyl-[4-(2-fluoroethoxy)phenyl]-diphenylphosphanium;bromomethylbenzene;[4-(2-fluoroethoxy)phenyl]-diphenylphosphane;hydrobromide is Br.BrCc1ccccc1.FCCOc1ccc(P(c2ccccc2)c2ccccc2)cc1.FCCOc1ccc([P+](Cc2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl-[4-(2-fluoroethoxy)phenyl]-diphenylphosphanium;bromomethylbenzene;[4-(2-fluoroethoxy)phenyl]-diphenylphosphane;hydrobromide?
The InChIKey is GQRRXIGEEOAHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FOP.C20H18FOP.C7H7Br.BrH/c28-20-21-29-24-16-18-27(19-17-24)30(25-12-6-2-7-13-25,26-14-8-3-9-15-26)22-23-10-4-1-5-11-23;21-15-16-22-17-11-13-20(14-12-17)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19;8-6-7-4-2-1-3-5-7;/h1-19H,20-22H2;1-14H,15-16H2;1-5H,6H2;1H/q+1;;;.
What are the key properties of benzyl-[4-(2-fluoroethoxy)phenyl]-diphenylphosphanium;bromomethylbenzene;[4-(2-fluoroethoxy)phenyl]-diphenylphosphane;hydrobromide?
benzyl-[4-(2-fluoroethoxy)phenyl]-diphenylphosphanium;bromomethylbenzene;[4-(2-fluoroethoxy)phenyl]-diphenylphosphane;hydrobromide has a molecular weight of 991.75 g/mol, XLogP of 12.48, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-(2-fluoroethoxy)phenyl]-diphenylphosphanium;bromomethylbenzene;[4-(2-fluoroethoxy)phenyl]-diphenylphosphane;hydrobromide is sourced from PubChem (CID 161261294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).