1,1,3-tribromo-2,2-dimethyl-1-[(1,1,3-tribromo-2,2-dimethylpropoxy)-(1,1,3-tribromo-2,2-dimethylpropyl)phosphoryl]oxypropane

C15H24Br9O3P — CID 54261345

IUPAC1,1,3-tribromo-2,2-dimethyl-1-[(1,1,3-tribromo-2,2-dimethylpropoxy)-(1,1,3-tribromo-2,2-dimethylpropyl)phosphoryl]oxypropane
SMILESCC(C)(CBr)C(Br)(Br)OP(=O)(OC(Br)(Br)C(C)(C)CBr)C(Br)(Br)C(C)(C)CBr
InChIInChI=1S/C15H24Br9O3P/c1-10(2,7-16)13(19,20)26-28(25,15(23,24)12(5,6)9-18)27-14(21,22)11(3,4)8-17/h7-9H2,1-6H3
InChIKeyRDSODMWKWFAIBT-UHFFFAOYSA-N
MW1002.46 g/mol
LogP10.81
Rot. Bonds11

About 1,1,3-tribromo-2,2-dimethyl-1-[(1,1,3-tribromo-2,2-dimethylpropoxy)-(1,1,3-tribromo-2,2-dimethylpropyl)phosphoryl]oxypropane

1,1,3-tribromo-2,2-dimethyl-1-[(1,1,3-tribromo-2,2-dimethylpropoxy)-(1,1,3-tribromo-2,2-dimethylpropyl)phosphoryl]oxypropane (PubChem CID 54261345) has the molecular formula C15H24Br9O3P and a molecular weight of 1002.46 g/mol. Its IUPAC name is 1,1,3-tribromo-2,2-dimethyl-1-[(1,1,3-tribromo-2,2-dimethylpropoxy)-(1,1,3-tribromo-2,2-dimethylpropyl)phosphoryl]oxypropane.

Molecular Properties

Compound Name1,1,3-tribromo-2,2-dimethyl-1-[(1,1,3-tribromo-2,2-dimethylpropoxy)-(1,1,3-tribromo-2,2-dimethylpropyl)phosphoryl]oxypropane
PubChem CID54261345
Molecular FormulaC15H24Br9O3P
Molecular Weight1002.46 g/mol
Exact Mass993.41
IUPAC Name1,1,3-tribromo-2,2-dimethyl-1-[(1,1,3-tribromo-2,2-dimethylpropoxy)-(1,1,3-tribromo-2,2-dimethylpropyl)phosphoryl]oxypropane
SMILESCC(C)(CBr)C(Br)(Br)OP(=O)(OC(Br)(Br)C(C)(C)CBr)C(Br)(Br)C(C)(C)CBr
InChIInChI=1S/C15H24Br9O3P/c1-10(2,7-16)13(19,20)26-28(25,15(23,24)12(5,6)9-18)27-14(21,22)11(3,4)8-17/h7-9H2,1-6H3
InChIKeyRDSODMWKWFAIBT-UHFFFAOYSA-N
XLogP10.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.46
LogP ≤ 510.81
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-2,2-dimethyl-1-[(1,1,3-tribromo-2,2-dimethylpropoxy)-(1,1,3-tribromo-2,2-dimethylpropyl)phosphoryl]oxypropane?
The IUPAC name of 1,1,3-tribromo-2,2-dimethyl-1-[(1,1,3-tribromo-2,2-dimethylpropoxy)-(1,1,3-tribromo-2,2-dimethylpropyl)phosphoryl]oxypropane (CID 54261345) is 1,1,3-tribromo-2,2-dimethyl-1-[(1,1,3-tribromo-2,2-dimethylpropoxy)-(1,1,3-tribromo-2,2-dimethylpropyl)phosphoryl]oxypropane.
What is the SMILES notation for 1,1,3-tribromo-2,2-dimethyl-1-[(1,1,3-tribromo-2,2-dimethylpropoxy)-(1,1,3-tribromo-2,2-dimethylpropyl)phosphoryl]oxypropane?
The canonical SMILES for 1,1,3-tribromo-2,2-dimethyl-1-[(1,1,3-tribromo-2,2-dimethylpropoxy)-(1,1,3-tribromo-2,2-dimethylpropyl)phosphoryl]oxypropane is CC(C)(CBr)C(Br)(Br)OP(=O)(OC(Br)(Br)C(C)(C)CBr)C(Br)(Br)C(C)(C)CBr.
What is the InChIKey of 1,1,3-tribromo-2,2-dimethyl-1-[(1,1,3-tribromo-2,2-dimethylpropoxy)-(1,1,3-tribromo-2,2-dimethylpropyl)phosphoryl]oxypropane?
The InChIKey is RDSODMWKWFAIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24Br9O3P/c1-10(2,7-16)13(19,20)26-28(25,15(23,24)12(5,6)9-18)27-14(21,22)11(3,4)8-17/h7-9H2,1-6H3.
What are the key properties of 1,1,3-tribromo-2,2-dimethyl-1-[(1,1,3-tribromo-2,2-dimethylpropoxy)-(1,1,3-tribromo-2,2-dimethylpropyl)phosphoryl]oxypropane?
1,1,3-tribromo-2,2-dimethyl-1-[(1,1,3-tribromo-2,2-dimethylpropoxy)-(1,1,3-tribromo-2,2-dimethylpropyl)phosphoryl]oxypropane has a molecular weight of 1002.46 g/mol, XLogP of 10.81, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tribromo-2,2-dimethyl-1-[(1,1,3-tribromo-2,2-dimethylpropoxy)-(1,1,3-tribromo-2,2-dimethylpropyl)phosphoryl]oxypropane is sourced from PubChem (CID 54261345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).