[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]methyl-triphenylphosphanium bromide

C31H25BrNO2PS — CID 11801475

IUPAC[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]methyl-triphenylphosphanium bromide
SMILESO=[N+]([O-])c1ccc(/C=C/c2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)s2)cc1.[Br-]
InChIInChI=1S/C31H25NO2PS.BrH/c33-32(34)26-19-16-25(17-20-26)18-21-30-22-23-31(36-30)24-35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29;/h1-23H,24H2;1H/q+1;/p-1/b21-18+;
InChIKeyDUAXXSCNZIIPDU-GOSREXKOSA-M
MW586.49 g/mol
LogP4.32
Rot. Bonds8

About [5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]methyl-triphenylphosphanium bromide

[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]methyl-triphenylphosphanium bromide (PubChem CID 11801475) has the molecular formula C31H25BrNO2PS and a molecular weight of 586.49 g/mol. Its IUPAC name is [5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]methyl-triphenylphosphanium bromide
PubChem CID11801475
Molecular FormulaC31H25BrNO2PS
Molecular Weight586.49 g/mol
Exact Mass585.05
IUPAC Name[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]methyl-triphenylphosphanium bromide
SMILESO=[N+]([O-])c1ccc(/C=C/c2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)s2)cc1.[Br-]
InChIInChI=1S/C31H25NO2PS.BrH/c33-32(34)26-19-16-25(17-20-26)18-21-30-22-23-31(36-30)24-35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29;/h1-23H,24H2;1H/q+1;/p-1/b21-18+;
InChIKeyDUAXXSCNZIIPDU-GOSREXKOSA-M
XLogP4.32
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.49
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium
CID 19914868
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline
CID 101063360
[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium
CID 11827425
4,10-bis[(E)-2-(4-nitrophenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 101114775
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
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
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
9,10-bis[(E)-2-(4-nitrophenyl)ethenyl]anthracene
CID 15074034
(1E,4E)-1-(4-nitrophenyl)-5-phenylpenta-1,4-dien-3-ol
CID 23263853
N,N-dimethyl-4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline
CID 10696425

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]methyl-triphenylphosphanium bromide?
The IUPAC name of [5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]methyl-triphenylphosphanium bromide (CID 11801475) is [5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]methyl-triphenylphosphanium bromide.
What is the SMILES notation for [5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]methyl-triphenylphosphanium bromide?
The canonical SMILES for [5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]methyl-triphenylphosphanium bromide is O=[N+]([O-])c1ccc(/C=C/c2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)s2)cc1.[Br-].
What is the InChIKey of [5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]methyl-triphenylphosphanium bromide?
The InChIKey is DUAXXSCNZIIPDU-GOSREXKOSA-M. The full InChI is InChI=1S/C31H25NO2PS.BrH/c33-32(34)26-19-16-25(17-20-26)18-21-30-22-23-31(36-30)24-35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29;/h1-23H,24H2;1H/q+1;/p-1/b21-18+;.
What are the key properties of [5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]methyl-triphenylphosphanium bromide?
[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]methyl-triphenylphosphanium bromide has a molecular weight of 586.49 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]methyl-triphenylphosphanium bromide is sourced from PubChem (CID 11801475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).