3,4,5,6-tetrabromophthalic acid;tris(2,3-dibromopropyl) phosphate;tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate

C32H41Br19O12P2 — CID 87257005

IUPAC3,4,5,6-tetrabromophthalic acid;tris(2,3-dibromopropyl) phosphate;tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate
SMILESCC(C)(CBr)C(Br)(Br)OP(=O)(OC(Br)(Br)C(C)(C)CBr)OC(Br)(Br)C(C)(C)CBr.O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O.O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr
InChIInChI=1S/C15H24Br9O4P.C9H15Br6O4P.C8H2Br4O4/c1-10(2,7-16)13(19,20)26-29(25,27-14(21,22)11(3,4)8-17)28-15(23,24)12(5,6)9-18;10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12;9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h7-9H2,1-6H3;7-9H,1-6H2;(H,13,14)(H,15,16)
InChIKeyKHOALEXCQITAGL-UHFFFAOYSA-N
MW2197.79 g/mol
LogP20.49
Rot. Bonds26

About 3,4,5,6-tetrabromophthalic acid;tris(2,3-dibromopropyl) phosphate;tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate

3,4,5,6-tetrabromophthalic acid;tris(2,3-dibromopropyl) phosphate;tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate (PubChem CID 87257005) has the molecular formula C32H41Br19O12P2 and a molecular weight of 2197.79 g/mol. Its IUPAC name is 3,4,5,6-tetrabromophthalic acid;tris(2,3-dibromopropyl) phosphate;tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate.

Molecular Properties

Compound Name3,4,5,6-tetrabromophthalic acid;tris(2,3-dibromopropyl) phosphate;tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate
PubChem CID87257005
Molecular FormulaC32H41Br19O12P2
Molecular Weight2197.79 g/mol
Exact Mass2178.66
IUPAC Name3,4,5,6-tetrabromophthalic acid;tris(2,3-dibromopropyl) phosphate;tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate
SMILESCC(C)(CBr)C(Br)(Br)OP(=O)(OC(Br)(Br)C(C)(C)CBr)OC(Br)(Br)C(C)(C)CBr.O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O.O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr
InChIInChI=1S/C15H24Br9O4P.C9H15Br6O4P.C8H2Br4O4/c1-10(2,7-16)13(19,20)26-29(25,27-14(21,22)11(3,4)8-17)28-15(23,24)12(5,6)9-18;10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12;9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h7-9H2,1-6H3;7-9H,1-6H2;(H,13,14)(H,15,16)
InChIKeyKHOALEXCQITAGL-UHFFFAOYSA-N
XLogP20.49
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002197.79
LogP ≤ 520.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tris[(2R)-2,3-dibromopropyl] phosphate
CID 76964191
bis[(2R)-2,3-dibromopropyl] [(2S)-2,3-dibromopropyl] phosphate
CID 76964192
[(2R)-2,3-dibromopropyl] bis[(2S)-2,3-dibromopropyl] phosphate
CID 25021510
bis(2-ethylhexyl) (1,1,3-tribromo-2,2-dimethylpropyl) phosphate
CID 91360011
2,3-dibromopropoxy(2,3-dibromopropyl)phosphinic acid
CID 88814489
bis(2,3-dibromopropyl) 2-phenoxyethyl phosphate
CID 154107096
CID 131878530
CID 131878530
sodium 3,4,5,6-tetrabromophthalic acid
CID 54607028
1,1,3-tribromo-1-[chloromethyl-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane
CID 54044411
sodium 2,3-dibromopropyl hydrogen phosphate
CID 23705153
azane;2,3-dibromopropyl propan-2-yl hydrogen phosphate
CID 173449510
2,2,4-tribromo-3,3-dimethylbutanamide
CID 88837831

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrabromophthalic acid;tris(2,3-dibromopropyl) phosphate;tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate?
The IUPAC name of 3,4,5,6-tetrabromophthalic acid;tris(2,3-dibromopropyl) phosphate;tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate (CID 87257005) is 3,4,5,6-tetrabromophthalic acid;tris(2,3-dibromopropyl) phosphate;tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate.
What is the SMILES notation for 3,4,5,6-tetrabromophthalic acid;tris(2,3-dibromopropyl) phosphate;tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate?
The canonical SMILES for 3,4,5,6-tetrabromophthalic acid;tris(2,3-dibromopropyl) phosphate;tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate is CC(C)(CBr)C(Br)(Br)OP(=O)(OC(Br)(Br)C(C)(C)CBr)OC(Br)(Br)C(C)(C)CBr.O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O.O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr.
What is the InChIKey of 3,4,5,6-tetrabromophthalic acid;tris(2,3-dibromopropyl) phosphate;tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate?
The InChIKey is KHOALEXCQITAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24Br9O4P.C9H15Br6O4P.C8H2Br4O4/c1-10(2,7-16)13(19,20)26-29(25,27-14(21,22)11(3,4)8-17)28-15(23,24)12(5,6)9-18;10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12;9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h7-9H2,1-6H3;7-9H,1-6H2;(H,13,14)(H,15,16).
What are the key properties of 3,4,5,6-tetrabromophthalic acid;tris(2,3-dibromopropyl) phosphate;tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate?
3,4,5,6-tetrabromophthalic acid;tris(2,3-dibromopropyl) phosphate;tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate has a molecular weight of 2197.79 g/mol, XLogP of 20.49, 26 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrabromophthalic acid;tris(2,3-dibromopropyl) phosphate;tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate is sourced from PubChem (CID 87257005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).