[4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium

C62H66O6P2+2 — CID 101025478

IUPAC[4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium
SMILESCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc(OC)c1OCCCCCCCCOc1c(OC)cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C62H66O6P2/c1-63-57-43-49(47-69(51-29-15-9-16-30-51,52-31-17-10-18-32-52)53-33-19-11-20-34-53)44-58(64-2)61(57)67-41-27-7-5-6-8-28-42-68-62-59(65-3)45-50(46-60(62)66-4)48-70(54-35-21-12-22-36-54,55-37-23-13-24-38-55)56-39-25-14-26-40-56/h9-26,29-40,43-46H,5-8,27-28,41-42,47-48H2,1-4H3/q+2
InChIKeySYGHCMLMTBMJOT-UHFFFAOYSA-N
MW969.15 g/mol
LogP12.51
Rot. Bonds25

About [4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium

[4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium (PubChem CID 101025478) has the molecular formula C62H66O6P2+2 and a molecular weight of 969.15 g/mol. Its IUPAC name is [4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium
PubChem CID101025478
Molecular FormulaC62H66O6P2+2
Molecular Weight969.15 g/mol
Exact Mass968.43
IUPAC Name[4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium
SMILESCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc(OC)c1OCCCCCCCCOc1c(OC)cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C62H66O6P2/c1-63-57-43-49(47-69(51-29-15-9-16-30-51,52-31-17-10-18-32-52)53-33-19-11-20-34-53)44-58(64-2)61(57)67-41-27-7-5-6-8-28-42-68-62-59(65-3)45-50(46-60(62)66-4)48-70(54-35-21-12-22-36-54,55-37-23-13-24-38-55)56-39-25-14-26-40-56/h9-26,29-40,43-46H,5-8,27-28,41-42,47-48H2,1-4H3/q+2
InChIKeySYGHCMLMTBMJOT-UHFFFAOYSA-N
XLogP12.51
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.15
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium chloride
CID 10552678
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium;hydrochloride
CID 126958760
(3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium
CID 161133355
(4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide
CID 86613401
[3,4-bis(methoxymethoxy)phenyl]methyl-triphenylphosphanium
CID 22381105
(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-triphenylphosphanium bromide
CID 22343760
[4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride
CID 23124752
1,2,3-trimethoxy-5-(5-phenoxypentoxy)benzene
CID 141201011
[4-bromo-3-(2-methoxyethoxy)phenyl]methyl-triphenylphosphanium bromide
CID 158114324
[4-(5-phenoxypentyl)phenyl]methyl-triphenylphosphanium
CID 19755661
[3,5-dimethoxy-4-(2-phenylethoxy)phenyl]methanol
CID 43516716
(2-methoxyphenyl)methyl-triphenylphosphanium;hydrobromide
CID 175467384

Frequently Asked Questions

What is the IUPAC name of [4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium?
The IUPAC name of [4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium (CID 101025478) is [4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium.
What is the SMILES notation for [4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium?
The canonical SMILES for [4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium is COc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc(OC)c1OCCCCCCCCOc1c(OC)cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC.
What is the InChIKey of [4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium?
The InChIKey is SYGHCMLMTBMJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H66O6P2/c1-63-57-43-49(47-69(51-29-15-9-16-30-51,52-31-17-10-18-32-52)53-33-19-11-20-34-53)44-58(64-2)61(57)67-41-27-7-5-6-8-28-42-68-62-59(65-3)45-50(46-60(62)66-4)48-70(54-35-21-12-22-36-54,55-37-23-13-24-38-55)56-39-25-14-26-40-56/h9-26,29-40,43-46H,5-8,27-28,41-42,47-48H2,1-4H3/q+2.
What are the key properties of [4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium?
[4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium has a molecular weight of 969.15 g/mol, XLogP of 12.51, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium is sourced from PubChem (CID 101025478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).