tris(1,1,1-tribromo-2-methylpropan-2-yl) phosphate

C12H18Br9O4P — CID 139744009

IUPACtris(1,1,1-tribromo-2-methylpropan-2-yl) phosphate
SMILESCC(C)(OP(=O)(OC(C)(C)C(Br)(Br)Br)OC(C)(C)C(Br)(Br)Br)C(Br)(Br)Br
InChIInChI=1S/C12H18Br9O4P/c1-7(2,10(13,14)15)23-26(22,24-8(3,4)11(16,17)18)25-9(5,6)12(19,20)21/h1-6H3
InChIKeyCAZRQRKOAQORKG-UHFFFAOYSA-N
MW976.38 g/mol
LogP10.00
Rot. Bonds6

About tris(1,1,1-tribromo-2-methylpropan-2-yl) phosphate

tris(1,1,1-tribromo-2-methylpropan-2-yl) phosphate (PubChem CID 139744009) has the molecular formula C12H18Br9O4P and a molecular weight of 976.38 g/mol. Its IUPAC name is tris(1,1,1-tribromo-2-methylpropan-2-yl) phosphate.

Molecular Properties

Compound Nametris(1,1,1-tribromo-2-methylpropan-2-yl) phosphate
PubChem CID139744009
Molecular FormulaC12H18Br9O4P
Molecular Weight976.38 g/mol
Exact Mass967.36
IUPAC Nametris(1,1,1-tribromo-2-methylpropan-2-yl) phosphate
SMILESCC(C)(OP(=O)(OC(C)(C)C(Br)(Br)Br)OC(C)(C)C(Br)(Br)Br)C(Br)(Br)Br
InChIInChI=1S/C12H18Br9O4P/c1-7(2,10(13,14)15)23-26(22,24-8(3,4)11(16,17)18)25-9(5,6)12(19,20)21/h1-6H3
InChIKeyCAZRQRKOAQORKG-UHFFFAOYSA-N
XLogP10.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.38
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris(1,1,3-tribromo-2,2-dimethyl-3,3-diphenylpropyl) phosphate
CID 139650290
tris[1,3,3,5,5,7-hexachloro-4-(1,1-dibromoethyl)-2,2,6,6-tetramethylheptan-4-yl] phosphate
CID 88821760
tris(2,3-dimethylbut-3-en-2-yl) phosphate
CID 88802532
diazanium;tert-butyl phosphate
CID 121268914
tris[1,1-bis(2-tert-butylphenyl)ethyl] phosphate
CID 87292388
1-bromoethyl 1,1-dichloroethyl hydrogen phosphate
CID 88796019
(3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate
CID 88822213
tris(2,4,6-trimethylhepta-1,6-dien-4-yl) phosphate
CID 21284660
1,1-dichloroethyl dimethyl phosphate
CID 87919827
1,1-dihydroxyethyl dimethyl phosphate
CID 142647593
1,1,3-tribromo-1-[chloro-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane
CID 19956645
tris(1-diphenylsilyl-2-methylpropan-2-yl) phosphate
CID 173063227

Frequently Asked Questions

What is the IUPAC name of tris(1,1,1-tribromo-2-methylpropan-2-yl) phosphate?
The IUPAC name of tris(1,1,1-tribromo-2-methylpropan-2-yl) phosphate (CID 139744009) is tris(1,1,1-tribromo-2-methylpropan-2-yl) phosphate.
What is the SMILES notation for tris(1,1,1-tribromo-2-methylpropan-2-yl) phosphate?
The canonical SMILES for tris(1,1,1-tribromo-2-methylpropan-2-yl) phosphate is CC(C)(OP(=O)(OC(C)(C)C(Br)(Br)Br)OC(C)(C)C(Br)(Br)Br)C(Br)(Br)Br.
What is the InChIKey of tris(1,1,1-tribromo-2-methylpropan-2-yl) phosphate?
The InChIKey is CAZRQRKOAQORKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br9O4P/c1-7(2,10(13,14)15)23-26(22,24-8(3,4)11(16,17)18)25-9(5,6)12(19,20)21/h1-6H3.
What are the key properties of tris(1,1,1-tribromo-2-methylpropan-2-yl) phosphate?
tris(1,1,1-tribromo-2-methylpropan-2-yl) phosphate has a molecular weight of 976.38 g/mol, XLogP of 10.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1,1-tribromo-2-methylpropan-2-yl) phosphate is sourced from PubChem (CID 139744009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).