tris(6-bromo-2,3-dimethylphenyl) phosphate

C24H24Br3O4P — CID 70632464

IUPACtris(6-bromo-2,3-dimethylphenyl) phosphate
SMILESCc1ccc(Br)c(OP(=O)(Oc2c(Br)ccc(C)c2C)Oc2c(Br)ccc(C)c2C)c1C
InChIInChI=1S/C24H24Br3O4P/c1-13-7-10-19(25)22(16(13)4)29-32(28,30-23-17(5)14(2)8-11-20(23)26)31-24-18(6)15(3)9-12-21(24)27/h7-12H,1-6H3
InChIKeyQHURYPJLLKOZSP-UHFFFAOYSA-N
MW647.14 g/mol
LogP9.47
Rot. Bonds6

About tris(6-bromo-2,3-dimethylphenyl) phosphate

tris(6-bromo-2,3-dimethylphenyl) phosphate (PubChem CID 70632464) has the molecular formula C24H24Br3O4P and a molecular weight of 647.14 g/mol. Its IUPAC name is tris(6-bromo-2,3-dimethylphenyl) phosphate.

Molecular Properties

Compound Nametris(6-bromo-2,3-dimethylphenyl) phosphate
PubChem CID70632464
Molecular FormulaC24H24Br3O4P
Molecular Weight647.14 g/mol
Exact Mass643.90
IUPAC Nametris(6-bromo-2,3-dimethylphenyl) phosphate
SMILESCc1ccc(Br)c(OP(=O)(Oc2c(Br)ccc(C)c2C)Oc2c(Br)ccc(C)c2C)c1C
InChIInChI=1S/C24H24Br3O4P/c1-13-7-10-19(25)22(16(13)4)29-32(28,30-23-17(5)14(2)8-11-20(23)26)31-24-18(6)15(3)9-12-21(24)27/h7-12H,1-6H3
InChIKeyQHURYPJLLKOZSP-UHFFFAOYSA-N
XLogP9.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.14
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6-bromo-2,3-dimethylphenoxy)-trimethylsilane
CID 167731755
[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate
CID 15789016
ruthenium;1,2,3,4-tetramethylbenzene
CID 158325243
tris(6-hydroxy-2,3,4-trimethylphenyl) phosphate
CID 141018223
bis(2,4,6-trimethylphenoxy)phosphoryl bis(2,4,6-trimethylphenyl) phosphate
CID 20626083
1-bromo-3,4-dimethyl-2-nitrosobenzene
CID 174861942
(3-bromo-2,6-dimethylphenyl) acetate
CID 154301591
3-bromo-2-methoxy-6-methylaniline
CID 84723819
(6-bromo-2-fluoro-3-methylphenyl) acetate
CID 130643220
1,4-dibromo-2,3-dimethoxybenzene
CID 15784959
1,2-dibromo-3-methoxy-4-methylbenzene
CID 54359469
1-bromo-2-ethyl-3,4-dimethylbenzene
CID 141218396

Frequently Asked Questions

What is the IUPAC name of tris(6-bromo-2,3-dimethylphenyl) phosphate?
The IUPAC name of tris(6-bromo-2,3-dimethylphenyl) phosphate (CID 70632464) is tris(6-bromo-2,3-dimethylphenyl) phosphate.
What is the SMILES notation for tris(6-bromo-2,3-dimethylphenyl) phosphate?
The canonical SMILES for tris(6-bromo-2,3-dimethylphenyl) phosphate is Cc1ccc(Br)c(OP(=O)(Oc2c(Br)ccc(C)c2C)Oc2c(Br)ccc(C)c2C)c1C.
What is the InChIKey of tris(6-bromo-2,3-dimethylphenyl) phosphate?
The InChIKey is QHURYPJLLKOZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Br3O4P/c1-13-7-10-19(25)22(16(13)4)29-32(28,30-23-17(5)14(2)8-11-20(23)26)31-24-18(6)15(3)9-12-21(24)27/h7-12H,1-6H3.
What are the key properties of tris(6-bromo-2,3-dimethylphenyl) phosphate?
tris(6-bromo-2,3-dimethylphenyl) phosphate has a molecular weight of 647.14 g/mol, XLogP of 9.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(6-bromo-2,3-dimethylphenyl) phosphate is sourced from PubChem (CID 70632464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).