1,1,3-tribromo-1-[chloromethyl-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane

C11H18Br6ClO3P — CID 54044411

IUPAC1,1,3-tribromo-1-[chloromethyl-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane
SMILESCC(C)(CBr)C(Br)(Br)OP(=O)(CCl)OC(Br)(Br)C(C)(C)CBr
InChIInChI=1S/C11H18Br6ClO3P/c1-8(2,5-12)10(14,15)20-22(19,7-18)21-11(16,17)9(3,4)6-13/h5-7H2,1-4H3
InChIKeyLONXTPMXVCMHCK-UHFFFAOYSA-N
MW744.11 g/mol
LogP8.14
Rot. Bonds9

About 1,1,3-tribromo-1-[chloromethyl-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane

1,1,3-tribromo-1-[chloromethyl-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane (PubChem CID 54044411) has the molecular formula C11H18Br6ClO3P and a molecular weight of 744.11 g/mol. Its IUPAC name is 1,1,3-tribromo-1-[chloromethyl-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane.

Molecular Properties

Compound Name1,1,3-tribromo-1-[chloromethyl-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane
PubChem CID54044411
Molecular FormulaC11H18Br6ClO3P
Molecular Weight744.11 g/mol
Exact Mass737.58
IUPAC Name1,1,3-tribromo-1-[chloromethyl-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane
SMILESCC(C)(CBr)C(Br)(Br)OP(=O)(CCl)OC(Br)(Br)C(C)(C)CBr
InChIInChI=1S/C11H18Br6ClO3P/c1-8(2,5-12)10(14,15)20-22(19,7-18)21-11(16,17)9(3,4)6-13/h5-7H2,1-4H3
InChIKeyLONXTPMXVCMHCK-UHFFFAOYSA-N
XLogP8.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.11
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-tribromo-1-[chloromethyl-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane?
The IUPAC name of 1,1,3-tribromo-1-[chloromethyl-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane (CID 54044411) is 1,1,3-tribromo-1-[chloromethyl-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane.
What is the SMILES notation for 1,1,3-tribromo-1-[chloromethyl-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane?
The canonical SMILES for 1,1,3-tribromo-1-[chloromethyl-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane is CC(C)(CBr)C(Br)(Br)OP(=O)(CCl)OC(Br)(Br)C(C)(C)CBr.
What is the InChIKey of 1,1,3-tribromo-1-[chloromethyl-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane?
The InChIKey is LONXTPMXVCMHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Br6ClO3P/c1-8(2,5-12)10(14,15)20-22(19,7-18)21-11(16,17)9(3,4)6-13/h5-7H2,1-4H3.
What are the key properties of 1,1,3-tribromo-1-[chloromethyl-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane?
1,1,3-tribromo-1-[chloromethyl-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane has a molecular weight of 744.11 g/mol, XLogP of 8.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tribromo-1-[chloromethyl-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane is sourced from PubChem (CID 54044411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).