tris(4-isocyanatophenyl) phosphate

C21H12N3O7P — CID 2784443

IUPACtris(4-isocyanatophenyl) phosphate
SMILESO=C=Nc1ccc(OP(=O)(Oc2ccc(N=C=O)cc2)Oc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C21H12N3O7P/c25-13-22-16-1-7-19(8-2-16)29-32(28,30-20-9-3-17(4-10-20)23-14-26)31-21-11-5-18(6-12-21)24-15-27/h1-12H
InChIKeySIAGFUZEUQDYTJ-UHFFFAOYSA-N
MW449.32 g/mol
LogP5.23
Rot. Bonds9

About tris(4-isocyanatophenyl) phosphate

tris(4-isocyanatophenyl) phosphate (PubChem CID 2784443) has the molecular formula C21H12N3O7P and a molecular weight of 449.32 g/mol. Its IUPAC name is tris(4-isocyanatophenyl) phosphate.

Molecular Properties

Compound Nametris(4-isocyanatophenyl) phosphate
PubChem CID2784443
Molecular FormulaC21H12N3O7P
Molecular Weight449.32 g/mol
Exact Mass449.04
IUPAC Nametris(4-isocyanatophenyl) phosphate
SMILESO=C=Nc1ccc(OP(=O)(Oc2ccc(N=C=O)cc2)Oc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C21H12N3O7P/c25-13-22-16-1-7-19(8-2-16)29-32(28,30-20-9-3-17(4-10-20)23-14-26)31-21-11-5-18(6-12-21)24-15-27/h1-12H
InChIKeySIAGFUZEUQDYTJ-UHFFFAOYSA-N
XLogP5.23
TPSA133.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.32
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(4-isocyanatophenyl) phosphate?
The IUPAC name of tris(4-isocyanatophenyl) phosphate (CID 2784443) is tris(4-isocyanatophenyl) phosphate.
What is the SMILES notation for tris(4-isocyanatophenyl) phosphate?
The canonical SMILES for tris(4-isocyanatophenyl) phosphate is O=C=Nc1ccc(OP(=O)(Oc2ccc(N=C=O)cc2)Oc2ccc(N=C=O)cc2)cc1.
What is the InChIKey of tris(4-isocyanatophenyl) phosphate?
The InChIKey is SIAGFUZEUQDYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N3O7P/c25-13-22-16-1-7-19(8-2-16)29-32(28,30-20-9-3-17(4-10-20)23-14-26)31-21-11-5-18(6-12-21)24-15-27/h1-12H.
What are the key properties of tris(4-isocyanatophenyl) phosphate?
tris(4-isocyanatophenyl) phosphate has a molecular weight of 449.32 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-isocyanatophenyl) phosphate is sourced from PubChem (CID 2784443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).