(3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate

C11H12Br3Cl10O4P — CID 88822213

IUPAC(3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate
SMILESCC(C)(CBr)C(Cl)(Cl)OP(=O)(OC(Cl)(Cl)C(Cl)(Cl)CBr)OC(Cl)(Cl)C(Cl)(Cl)CBr
InChIInChI=1S/C11H12Br3Cl10O4P/c1-6(2,3-12)9(19,20)26-29(25,27-10(21,22)7(15,16)4-13)28-11(23,24)8(17,18)5-14/h3-5H2,1-2H3
InChIKeyVYVCYDMEEGHTFL-UHFFFAOYSA-N
MW833.43 g/mol
LogP10.10
Rot. Bonds12

About (3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate

(3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate (PubChem CID 88822213) has the molecular formula C11H12Br3Cl10O4P and a molecular weight of 833.43 g/mol. Its IUPAC name is (3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate.

Molecular Properties

Compound Name(3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate
PubChem CID88822213
Molecular FormulaC11H12Br3Cl10O4P
Molecular Weight833.43 g/mol
Exact Mass825.49
IUPAC Name(3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate
SMILESCC(C)(CBr)C(Cl)(Cl)OP(=O)(OC(Cl)(Cl)C(Cl)(Cl)CBr)OC(Cl)(Cl)C(Cl)(Cl)CBr
InChIInChI=1S/C11H12Br3Cl10O4P/c1-6(2,3-12)9(19,20)26-29(25,27-10(21,22)7(15,16)4-13)28-11(23,24)8(17,18)5-14/h3-5H2,1-2H3
InChIKeyVYVCYDMEEGHTFL-UHFFFAOYSA-N
XLogP10.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.43
LogP ≤ 510.10
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

(3-bromo-1,1-dichloro-2,2-dimethylpropyl) (2,3-dibromo-1,1,2-trichloropropyl) phenyl phosphate
CID 21412984
bis(2-methylpropyl) (1,1,3-trichloro-2,2-dimethylpropyl) phosphate
CID 87778288
1,1,3-tribromo-1-[chloro-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane
CID 19956645
1,1,3-tribromo-1-[chloromethyl-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane
CID 54044411
tris[1,3,3,5,5,7-hexachloro-4-(1,1-dibromoethyl)-2,2,6,6-tetramethylheptan-4-yl] phosphate
CID 88821760
N-bis(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl-N-methylmethanamine
CID 54101610
(3-bromo-2,2-dimethylpropyl) bis(1,2-dichloropropan-2-yl) phosphate
CID 141287691
(4-methylphenoxy) bis(1,1,3-tribromo-2,2-dimethylpropyl) phosphate
CID 139650293
tris(1,1,1-tribromo-2-methylpropan-2-yl) phosphate
CID 139744009
bis(2-ethylhexyl) (1,1,3-tribromo-2,2-dimethylpropyl) phosphate
CID 91360011
1,1-dichloroethyl dimethyl phosphate
CID 87919827
3,4,5,6-tetrabromophthalic acid;tris(2,3-dibromopropyl) phosphate;tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate
CID 87257005

Frequently Asked Questions

What is the IUPAC name of (3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate?
The IUPAC name of (3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate (CID 88822213) is (3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate.
What is the SMILES notation for (3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate?
The canonical SMILES for (3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate is CC(C)(CBr)C(Cl)(Cl)OP(=O)(OC(Cl)(Cl)C(Cl)(Cl)CBr)OC(Cl)(Cl)C(Cl)(Cl)CBr.
What is the InChIKey of (3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate?
The InChIKey is VYVCYDMEEGHTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br3Cl10O4P/c1-6(2,3-12)9(19,20)26-29(25,27-10(21,22)7(15,16)4-13)28-11(23,24)8(17,18)5-14/h3-5H2,1-2H3.
What are the key properties of (3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate?
(3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate has a molecular weight of 833.43 g/mol, XLogP of 10.10, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate is sourced from PubChem (CID 88822213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).