(2,3-dinitrophenyl)methyl-triphenylphosphanium

C25H20N2O4P+ — CID 86092889

IUPAC(2,3-dinitrophenyl)methyl-triphenylphosphanium
SMILESO=[N+]([O-])c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C25H20N2O4P/c28-26(29)24-18-10-11-20(25(24)27(30)31)19-32(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-18H,19H2/q+1
InChIKeyJTGJAQVPGNMOCW-UHFFFAOYSA-N
MW443.42 g/mol
LogP5.00
Rot. Bonds7

About (2,3-dinitrophenyl)methyl-triphenylphosphanium

(2,3-dinitrophenyl)methyl-triphenylphosphanium (PubChem CID 86092889) has the molecular formula C25H20N2O4P+ and a molecular weight of 443.42 g/mol. Its IUPAC name is (2,3-dinitrophenyl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(2,3-dinitrophenyl)methyl-triphenylphosphanium
PubChem CID86092889
Molecular FormulaC25H20N2O4P+
Molecular Weight443.42 g/mol
Exact Mass443.12
IUPAC Name(2,3-dinitrophenyl)methyl-triphenylphosphanium
SMILESO=[N+]([O-])c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C25H20N2O4P/c28-26(29)24-18-10-11-20(25(24)27(30)31)19-32(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-18H,19H2/q+1
InChIKeyJTGJAQVPGNMOCW-UHFFFAOYSA-N
XLogP5.00
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[3-(dimethylamino)-2-nitrophenyl]methyl-triphenylphosphanium bromide
CID 10029681
(1-nitronaphthalen-2-yl)methyl-triphenylphosphanium
CID 71338092
1,2-dinitro-3-(3-phenylpropyl)benzene
CID 174655741
(2,3-dinitrophenyl)methanesulfonamide
CID 90109286
hydrazine;1,2,3-trinitrobenzene
CID 174855794
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
(3-nitrophenyl)methyl-triphenylphosphanium;hydrobromide
CID 126957532
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
CID 54456193
2-(2,3-dinitrophenyl)ethyl formate
CID 91803762
N-chloro-2,3-dinitro-N-phenylaniline
CID 174493195
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744

Frequently Asked Questions

What is the IUPAC name of (2,3-dinitrophenyl)methyl-triphenylphosphanium?
The IUPAC name of (2,3-dinitrophenyl)methyl-triphenylphosphanium (CID 86092889) is (2,3-dinitrophenyl)methyl-triphenylphosphanium.
What is the SMILES notation for (2,3-dinitrophenyl)methyl-triphenylphosphanium?
The canonical SMILES for (2,3-dinitrophenyl)methyl-triphenylphosphanium is O=[N+]([O-])c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of (2,3-dinitrophenyl)methyl-triphenylphosphanium?
The InChIKey is JTGJAQVPGNMOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4P/c28-26(29)24-18-10-11-20(25(24)27(30)31)19-32(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-18H,19H2/q+1.
What are the key properties of (2,3-dinitrophenyl)methyl-triphenylphosphanium?
(2,3-dinitrophenyl)methyl-triphenylphosphanium has a molecular weight of 443.42 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dinitrophenyl)methyl-triphenylphosphanium is sourced from PubChem (CID 86092889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).