[(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium

C57H50OP2+2 — CID 6390562

IUPAC[(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium
SMILESO=C(C/C(=C\c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C/C(=C\c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C57H50OP2/c58-51(43-49(41-47-25-9-1-10-26-47)45-59(52-29-13-3-14-30-52,53-31-15-4-16-32-53)54-33-17-5-18-34-54)44-50(42-48-27-11-2-12-28-48)46-60(55-35-19-6-20-36-55,56-37-21-7-22-38-56)57-39-23-8-24-40-57/h1-42H,43-46H2/q+2/b49-41+,50-42+
InChIKeyTZPYVXIPRUHANZ-NTHXEYRTSA-N
MW812.97 g/mol
LogP11.49
Rot. Bonds16

About [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium

[(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium (PubChem CID 6390562) has the molecular formula C57H50OP2+2 and a molecular weight of 812.97 g/mol. Its IUPAC name is [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium
PubChem CID6390562
Molecular FormulaC57H50OP2+2
Molecular Weight812.97 g/mol
Exact Mass812.33
IUPAC Name[(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium
SMILESO=C(C/C(=C\c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C/C(=C\c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C57H50OP2/c58-51(43-49(41-47-25-9-1-10-26-47)45-59(52-29-13-3-14-30-52,53-31-15-4-16-32-53)54-33-17-5-18-34-54)44-50(42-48-27-11-2-12-28-48)46-60(55-35-19-6-20-36-55,56-37-21-7-22-38-56)57-39-23-8-24-40-57/h1-42H,43-46H2/q+2/b49-41+,50-42+
InChIKeyTZPYVXIPRUHANZ-NTHXEYRTSA-N
XLogP11.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.97
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium with MolForge

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Related Compounds

(2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide
CID 126957206
tris(carboxymethyl(triphenyl)phosphanium);ruthenium
CID 154640778
(3-chloro-2-oxopropyl)-triphenylphosphanium chloride
CID 2773628
[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]-tris(4-methoxyphenyl)phosphanium
CID 164609229
2-oxopentyl(triphenyl)phosphanium
CID 20542903
5-benzyl-2-methyl-6-phenylhex-5-en-3-one
CID 76748644
[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium
CID 11827425
[2-(cyclopropylamino)-2-oxoethyl]-triphenylphosphanium
CID 10363317
(3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide
CID 19850748
(6-chloro-2-oxohexyl)-triphenylphosphanium chloride
CID 20526427
5-methyl-6-phenylhex-5-en-3-one
CID 71411119
2-(bromomethyl)-3-phenylprop-2-enoic acid
CID 4155481

Frequently Asked Questions

What is the IUPAC name of [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium?
The IUPAC name of [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium (CID 6390562) is [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium.
What is the SMILES notation for [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium?
The canonical SMILES for [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium is O=C(C/C(=C\c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C/C(=C\c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium?
The InChIKey is TZPYVXIPRUHANZ-NTHXEYRTSA-N. The full InChI is InChI=1S/C57H50OP2/c58-51(43-49(41-47-25-9-1-10-26-47)45-59(52-29-13-3-14-30-52,53-31-15-4-16-32-53)54-33-17-5-18-34-54)44-50(42-48-27-11-2-12-28-48)46-60(55-35-19-6-20-36-55,56-37-21-7-22-38-56)57-39-23-8-24-40-57/h1-42H,43-46H2/q+2/b49-41+,50-42+.
What are the key properties of [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium?
[(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium has a molecular weight of 812.97 g/mol, XLogP of 11.49, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium is sourced from PubChem (CID 6390562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).