tris[1-(2-nitrophenyl)ethyl] phosphate

C24H24N3O10P — CID 87721433

IUPACtris[1-(2-nitrophenyl)ethyl] phosphate
SMILESCC(OP(=O)(OC(C)c1ccccc1[N+](=O)[O-])OC(C)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H24N3O10P/c1-16(19-10-4-7-13-22(19)25(28)29)35-38(34,36-17(2)20-11-5-8-14-23(20)26(30)31)37-18(3)21-12-6-9-15-24(21)27(32)33/h4-18H,1-3H3
InChIKeySURLISZMTQGTDK-UHFFFAOYSA-N
MW545.44 g/mol
LogP7.15
Rot. Bonds12

About tris[1-(2-nitrophenyl)ethyl] phosphate

tris[1-(2-nitrophenyl)ethyl] phosphate (PubChem CID 87721433) has the molecular formula C24H24N3O10P and a molecular weight of 545.44 g/mol. Its IUPAC name is tris[1-(2-nitrophenyl)ethyl] phosphate.

Molecular Properties

Compound Nametris[1-(2-nitrophenyl)ethyl] phosphate
PubChem CID87721433
Molecular FormulaC24H24N3O10P
Molecular Weight545.44 g/mol
Exact Mass545.12
IUPAC Nametris[1-(2-nitrophenyl)ethyl] phosphate
SMILESCC(OP(=O)(OC(C)c1ccccc1[N+](=O)[O-])OC(C)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H24N3O10P/c1-16(19-10-4-7-13-22(19)25(28)29)35-38(34,36-17(2)20-11-5-8-14-23(20)26(30)31)37-18(3)21-12-6-9-15-24(21)27(32)33/h4-18H,1-3H3
InChIKeySURLISZMTQGTDK-UHFFFAOYSA-N
XLogP7.15
TPSA174.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.44
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of tris[1-(2-nitrophenyl)ethyl] phosphate?
The IUPAC name of tris[1-(2-nitrophenyl)ethyl] phosphate (CID 87721433) is tris[1-(2-nitrophenyl)ethyl] phosphate.
What is the SMILES notation for tris[1-(2-nitrophenyl)ethyl] phosphate?
The canonical SMILES for tris[1-(2-nitrophenyl)ethyl] phosphate is CC(OP(=O)(OC(C)c1ccccc1[N+](=O)[O-])OC(C)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of tris[1-(2-nitrophenyl)ethyl] phosphate?
The InChIKey is SURLISZMTQGTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N3O10P/c1-16(19-10-4-7-13-22(19)25(28)29)35-38(34,36-17(2)20-11-5-8-14-23(20)26(30)31)37-18(3)21-12-6-9-15-24(21)27(32)33/h4-18H,1-3H3.
What are the key properties of tris[1-(2-nitrophenyl)ethyl] phosphate?
tris[1-(2-nitrophenyl)ethyl] phosphate has a molecular weight of 545.44 g/mol, XLogP of 7.15, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris[1-(2-nitrophenyl)ethyl] phosphate is sourced from PubChem (CID 87721433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).