3-[4-[(1E,6E)-3,5-dioxo-7-[4-(3-triphenylphosphaniumylpropoxy)phenyl]hepta-1,6-dienyl]phenoxy]propyl-triphenylphosphanium

C61H56O4P2+2 — CID 121296324

IUPAC3-[4-[(1E,6E)-3,5-dioxo-7-[4-(3-triphenylphosphaniumylpropoxy)phenyl]hepta-1,6-dienyl]phenoxy]propyl-triphenylphosphanium
SMILESO=C(/C=C/c1ccc(OCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)CC(=O)/C=C/c1ccc(OCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C61H56O4P2/c62-52(39-33-50-35-41-54(42-36-50)64-45-19-47-66(56-21-7-1-8-22-56,57-23-9-2-10-24-57)58-25-11-3-12-26-58)49-53(63)40-34-51-37-43-55(44-38-51)65-46-20-48-67(59-27-13-4-14-28-59,60-29-15-5-16-30-60)61-31-17-6-18-32-61/h1-18,21-44H,19-20,45-49H2/q+2/b39-33+,40-34+
InChIKeyLGGXAPVDKVCWRW-CFTRLRGZSA-N
MW915.06 g/mol
LogP11.47
Rot. Bonds22

About 3-[4-[(1E,6E)-3,5-dioxo-7-[4-(3-triphenylphosphaniumylpropoxy)phenyl]hepta-1,6-dienyl]phenoxy]propyl-triphenylphosphanium

3-[4-[(1E,6E)-3,5-dioxo-7-[4-(3-triphenylphosphaniumylpropoxy)phenyl]hepta-1,6-dienyl]phenoxy]propyl-triphenylphosphanium (PubChem CID 121296324) has the molecular formula C61H56O4P2+2 and a molecular weight of 915.06 g/mol. Its IUPAC name is 3-[4-[(1E,6E)-3,5-dioxo-7-[4-(3-triphenylphosphaniumylpropoxy)phenyl]hepta-1,6-dienyl]phenoxy]propyl-triphenylphosphanium.

Molecular Properties

Compound Name3-[4-[(1E,6E)-3,5-dioxo-7-[4-(3-triphenylphosphaniumylpropoxy)phenyl]hepta-1,6-dienyl]phenoxy]propyl-triphenylphosphanium
PubChem CID121296324
Molecular FormulaC61H56O4P2+2
Molecular Weight915.06 g/mol
Exact Mass914.36
IUPAC Name3-[4-[(1E,6E)-3,5-dioxo-7-[4-(3-triphenylphosphaniumylpropoxy)phenyl]hepta-1,6-dienyl]phenoxy]propyl-triphenylphosphanium
SMILESO=C(/C=C/c1ccc(OCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)CC(=O)/C=C/c1ccc(OCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C61H56O4P2/c62-52(39-33-50-35-41-54(42-36-50)64-45-19-47-66(56-21-7-1-8-22-56,57-23-9-2-10-24-57)58-25-11-3-12-26-58)49-53(63)40-34-51-37-43-55(44-38-51)65-46-20-48-67(59-27-13-4-14-28-59,60-29-15-5-16-30-60)61-31-17-6-18-32-61/h1-18,21-44H,19-20,45-49H2/q+2/b39-33+,40-34+
InChIKeyLGGXAPVDKVCWRW-CFTRLRGZSA-N
XLogP11.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.06
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium
CID 44589590
4-(4-formylphenoxy)butyl-triphenylphosphanium bromide
CID 159011152
6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium
CID 171151855
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
CID 44589591
6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide
CID 146077793
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
6-phenoxyhexyl(triphenyl)phosphanium
CID 71515133
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
(E)-3-oxo-5-(4-phenoxyphenyl)pent-4-enoic acid
CID 174998337
phenyl (E)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enoate
CID 89388699
4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
CID 171355772
[4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
CID 45276598

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1E,6E)-3,5-dioxo-7-[4-(3-triphenylphosphaniumylpropoxy)phenyl]hepta-1,6-dienyl]phenoxy]propyl-triphenylphosphanium?
The IUPAC name of 3-[4-[(1E,6E)-3,5-dioxo-7-[4-(3-triphenylphosphaniumylpropoxy)phenyl]hepta-1,6-dienyl]phenoxy]propyl-triphenylphosphanium (CID 121296324) is 3-[4-[(1E,6E)-3,5-dioxo-7-[4-(3-triphenylphosphaniumylpropoxy)phenyl]hepta-1,6-dienyl]phenoxy]propyl-triphenylphosphanium.
What is the SMILES notation for 3-[4-[(1E,6E)-3,5-dioxo-7-[4-(3-triphenylphosphaniumylpropoxy)phenyl]hepta-1,6-dienyl]phenoxy]propyl-triphenylphosphanium?
The canonical SMILES for 3-[4-[(1E,6E)-3,5-dioxo-7-[4-(3-triphenylphosphaniumylpropoxy)phenyl]hepta-1,6-dienyl]phenoxy]propyl-triphenylphosphanium is O=C(/C=C/c1ccc(OCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)CC(=O)/C=C/c1ccc(OCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-[4-[(1E,6E)-3,5-dioxo-7-[4-(3-triphenylphosphaniumylpropoxy)phenyl]hepta-1,6-dienyl]phenoxy]propyl-triphenylphosphanium?
The InChIKey is LGGXAPVDKVCWRW-CFTRLRGZSA-N. The full InChI is InChI=1S/C61H56O4P2/c62-52(39-33-50-35-41-54(42-36-50)64-45-19-47-66(56-21-7-1-8-22-56,57-23-9-2-10-24-57)58-25-11-3-12-26-58)49-53(63)40-34-51-37-43-55(44-38-51)65-46-20-48-67(59-27-13-4-14-28-59,60-29-15-5-16-30-60)61-31-17-6-18-32-61/h1-18,21-44H,19-20,45-49H2/q+2/b39-33+,40-34+.
What are the key properties of 3-[4-[(1E,6E)-3,5-dioxo-7-[4-(3-triphenylphosphaniumylpropoxy)phenyl]hepta-1,6-dienyl]phenoxy]propyl-triphenylphosphanium?
3-[4-[(1E,6E)-3,5-dioxo-7-[4-(3-triphenylphosphaniumylpropoxy)phenyl]hepta-1,6-dienyl]phenoxy]propyl-triphenylphosphanium has a molecular weight of 915.06 g/mol, XLogP of 11.47, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1E,6E)-3,5-dioxo-7-[4-(3-triphenylphosphaniumylpropoxy)phenyl]hepta-1,6-dienyl]phenoxy]propyl-triphenylphosphanium is sourced from PubChem (CID 121296324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).