[(E)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium

C27H23NO2P+ — CID 19914868

IUPAC[(E)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium
SMILESO=[N+]([O-])c1ccc(/C=C/C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H23NO2P/c29-28(30)24-20-18-23(19-21-24)11-10-22-31(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-21H,22H2/q+1/b11-10+
InChIKeySXQPNCCZEQUINI-ZHACJKMWSA-N
MW424.46 g/mol
LogP5.60
Rot. Bonds7

About [(E)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium

[(E)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium (PubChem CID 19914868) has the molecular formula C27H23NO2P+ and a molecular weight of 424.46 g/mol. Its IUPAC name is [(E)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(E)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium
PubChem CID19914868
Molecular FormulaC27H23NO2P+
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Name[(E)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium
SMILESO=[N+]([O-])c1ccc(/C=C/C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H23NO2P/c29-28(30)24-20-18-23(19-21-24)11-10-22-31(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-21H,22H2/q+1/b11-10+
InChIKeySXQPNCCZEQUINI-ZHACJKMWSA-N
XLogP5.60
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium
CID 11827425
[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]methyl-triphenylphosphanium bromide
CID 11801475
(E)-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]-7-phenylhept-6-enoic acid
CID 11211546
1-[(E)-3-bromoprop-1-enyl]-4-nitrobenzene
CID 10444388
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
(1E,4E)-1-(4-nitrophenyl)-5-phenylpenta-1,4-dien-3-ol
CID 23263853
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene
CID 122387900
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-(1,2,2-triphenylethenyl)benzene
CID 122387898
3-(4-nitrophenyl)-N-propan-2-ylprop-2-en-1-amine
CID 79346825
1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 10858524
(4-nitrophenyl)-triphenylphosphanium chloride
CID 19371264

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium?
The IUPAC name of [(E)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium (CID 19914868) is [(E)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium.
What is the SMILES notation for [(E)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium?
The canonical SMILES for [(E)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium is O=[N+]([O-])c1ccc(/C=C/C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(E)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium?
The InChIKey is SXQPNCCZEQUINI-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H23NO2P/c29-28(30)24-20-18-23(19-21-24)11-10-22-31(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-21H,22H2/q+1/b11-10+.
What are the key properties of [(E)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium?
[(E)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium has a molecular weight of 424.46 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium is sourced from PubChem (CID 19914868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).