tris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium

C29H27NO3P+ — CID 102031562

IUPACtris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium
SMILESCc1ccc([P+](CC(=O)c2ccc([N+](=O)[O-])cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H27NO3P/c1-21-4-14-26(15-5-21)34(27-16-6-22(2)7-17-27,28-18-8-23(3)9-19-28)20-29(31)24-10-12-25(13-11-24)30(32)33/h4-19H,20H2,1-3H3/q+1
InChIKeyLFHUTMLIOBYAHF-UHFFFAOYSA-N
MW468.51 g/mol
LogP5.70
Rot. Bonds7

About tris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium

tris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium (PubChem CID 102031562) has the molecular formula C29H27NO3P+ and a molecular weight of 468.51 g/mol. Its IUPAC name is tris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium.

Molecular Properties

Compound Nametris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium
PubChem CID102031562
Molecular FormulaC29H27NO3P+
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Nametris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium
SMILESCc1ccc([P+](CC(=O)c2ccc([N+](=O)[O-])cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H27NO3P/c1-21-4-14-26(15-5-21)34(27-16-6-22(2)7-17-27,28-18-8-23(3)9-19-28)20-29(31)24-10-12-25(13-11-24)30(32)33/h4-19H,20H2,1-3H3/q+1
InChIKeyLFHUTMLIOBYAHF-UHFFFAOYSA-N
XLogP5.70
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.70
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

2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213
ethanol;1-methyl-4-nitrobenzene
CID 91088173
(3S)-3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 2129982
3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 3904209
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 132593543
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 132593538

Frequently Asked Questions

What is the IUPAC name of tris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium?
The IUPAC name of tris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium (CID 102031562) is tris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium.
What is the SMILES notation for tris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium?
The canonical SMILES for tris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium is Cc1ccc([P+](CC(=O)c2ccc([N+](=O)[O-])cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of tris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium?
The InChIKey is LFHUTMLIOBYAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO3P/c1-21-4-14-26(15-5-21)34(27-16-6-22(2)7-17-27,28-18-8-23(3)9-19-28)20-29(31)24-10-12-25(13-11-24)30(32)33/h4-19H,20H2,1-3H3/q+1.
What are the key properties of tris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium?
tris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium has a molecular weight of 468.51 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium is sourced from PubChem (CID 102031562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).