tris(2,5-dimethylphenyl) phosphate

C24H27O4P — CID 29402

IUPACtris(2,5-dimethylphenyl) phosphate
SMILESCc1ccc(C)c(OP(=O)(Oc2cc(C)ccc2C)Oc2cc(C)ccc2C)c1
InChIInChI=1S/C24H27O4P/c1-16-7-10-19(4)22(13-16)26-29(25,27-23-14-17(2)8-11-20(23)5)28-24-15-18(3)9-12-21(24)6/h7-15H,1-6H3
InChIKeyMDHAARLWBHZGIP-UHFFFAOYSA-N
MW410.45 g/mol
LogP7.18
Rot. Bonds6

About tris(2,5-dimethylphenyl) phosphate

tris(2,5-dimethylphenyl) phosphate (PubChem CID 29402) has the molecular formula C24H27O4P and a molecular weight of 410.45 g/mol. Its IUPAC name is tris(2,5-dimethylphenyl) phosphate.

Molecular Properties

Compound Nametris(2,5-dimethylphenyl) phosphate
PubChem CID29402
Molecular FormulaC24H27O4P
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Nametris(2,5-dimethylphenyl) phosphate
SMILESCc1ccc(C)c(OP(=O)(Oc2cc(C)ccc2C)Oc2cc(C)ccc2C)c1
InChIInChI=1S/C24H27O4P/c1-16-7-10-19(4)22(13-16)26-29(25,27-23-14-17(2)8-11-20(23)5)28-24-15-18(3)9-12-21(24)6/h7-15H,1-6H3
InChIKeyMDHAARLWBHZGIP-UHFFFAOYSA-N
XLogP7.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(2,5-dimethylphenyl) phosphate?
The IUPAC name of tris(2,5-dimethylphenyl) phosphate (CID 29402) is tris(2,5-dimethylphenyl) phosphate.
What is the SMILES notation for tris(2,5-dimethylphenyl) phosphate?
The canonical SMILES for tris(2,5-dimethylphenyl) phosphate is Cc1ccc(C)c(OP(=O)(Oc2cc(C)ccc2C)Oc2cc(C)ccc2C)c1.
What is the InChIKey of tris(2,5-dimethylphenyl) phosphate?
The InChIKey is MDHAARLWBHZGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27O4P/c1-16-7-10-19(4)22(13-16)26-29(25,27-23-14-17(2)8-11-20(23)5)28-24-15-18(3)9-12-21(24)6/h7-15H,1-6H3.
What are the key properties of tris(2,5-dimethylphenyl) phosphate?
tris(2,5-dimethylphenyl) phosphate has a molecular weight of 410.45 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,5-dimethylphenyl) phosphate is sourced from PubChem (CID 29402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).