tris(2,3-dibromopropyl) benzene-1,2,4-tricarboxylate

C18H18Br6O6 — CID 22168298

IUPACtris(2,3-dibromopropyl) benzene-1,2,4-tricarboxylate
SMILESO=C(OCC(Br)CBr)c1ccc(C(=O)OCC(Br)CBr)c(C(=O)OCC(Br)CBr)c1
InChIInChI=1S/C18H18Br6O6/c19-4-11(22)7-28-16(25)10-1-2-14(17(26)29-8-12(23)5-20)15(3-10)18(27)30-9-13(24)6-21/h1-3,11-13H,4-9H2
InChIKeyVSGOCKFBHYRARP-UHFFFAOYSA-N
MW809.76 g/mol
LogP5.63
Rot. Bonds12

About tris(2,3-dibromopropyl) benzene-1,2,4-tricarboxylate

tris(2,3-dibromopropyl) benzene-1,2,4-tricarboxylate (PubChem CID 22168298) has the molecular formula C18H18Br6O6 and a molecular weight of 809.76 g/mol. Its IUPAC name is tris(2,3-dibromopropyl) benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametris(2,3-dibromopropyl) benzene-1,2,4-tricarboxylate
PubChem CID22168298
Molecular FormulaC18H18Br6O6
Molecular Weight809.76 g/mol
Exact Mass803.62
IUPAC Nametris(2,3-dibromopropyl) benzene-1,2,4-tricarboxylate
SMILESO=C(OCC(Br)CBr)c1ccc(C(=O)OCC(Br)CBr)c(C(=O)OCC(Br)CBr)c1
InChIInChI=1S/C18H18Br6O6/c19-4-11(22)7-28-16(25)10-1-2-14(17(26)29-8-12(23)5-20)15(3-10)18(27)30-9-13(24)6-21/h1-3,11-13H,4-9H2
InChIKeyVSGOCKFBHYRARP-UHFFFAOYSA-N
XLogP5.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.76
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

bis(2,3-dibromopropyl) benzene-1,4-dicarboxylate
CID 69200066
tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate
CID 22833452
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
CID 175702841
4-O-chloro 1-O-(2,2-dihydroxyethyl) 2-chlorobenzene-1,4-dicarboxylate
CID 21427911
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
1-O,4-O-bis(3-but-2-enoyloxy-2-hydroxypropyl) 2-O-prop-2-enyl benzene-1,2,4-tricarboxylate
CID 70517593
triamino benzene-1,2,4-tricarboxylate
CID 158722968
2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
CID 98048405
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560

Frequently Asked Questions

What is the IUPAC name of tris(2,3-dibromopropyl) benzene-1,2,4-tricarboxylate?
The IUPAC name of tris(2,3-dibromopropyl) benzene-1,2,4-tricarboxylate (CID 22168298) is tris(2,3-dibromopropyl) benzene-1,2,4-tricarboxylate.
What is the SMILES notation for tris(2,3-dibromopropyl) benzene-1,2,4-tricarboxylate?
The canonical SMILES for tris(2,3-dibromopropyl) benzene-1,2,4-tricarboxylate is O=C(OCC(Br)CBr)c1ccc(C(=O)OCC(Br)CBr)c(C(=O)OCC(Br)CBr)c1.
What is the InChIKey of tris(2,3-dibromopropyl) benzene-1,2,4-tricarboxylate?
The InChIKey is VSGOCKFBHYRARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br6O6/c19-4-11(22)7-28-16(25)10-1-2-14(17(26)29-8-12(23)5-20)15(3-10)18(27)30-9-13(24)6-21/h1-3,11-13H,4-9H2.
What are the key properties of tris(2,3-dibromopropyl) benzene-1,2,4-tricarboxylate?
tris(2,3-dibromopropyl) benzene-1,2,4-tricarboxylate has a molecular weight of 809.76 g/mol, XLogP of 5.63, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3-dibromopropyl) benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 22168298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).