1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]-2-(2,3-dibromopropoxy)benzene

C18H14Br8O2 — CID 22186312

IUPAC1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]-2-(2,3-dibromopropoxy)benzene
SMILESBrCC(Br)COc1c(Br)cc(-c2cc(Br)c(OCC(Br)CBr)c(Br)c2)cc1Br
InChIInChI=1S/C18H14Br8O2/c19-5-11(21)7-27-17-13(23)1-9(2-14(17)24)10-3-15(25)18(16(26)4-10)28-8-12(22)6-20/h1-4,11-12H,5-8H2
InChIKeyWHPNROZQFIPAQO-UHFFFAOYSA-N
MW901.54 g/mol
LogP9.48
Rot. Bonds9

About 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]-2-(2,3-dibromopropoxy)benzene

1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]-2-(2,3-dibromopropoxy)benzene (PubChem CID 22186312) has the molecular formula C18H14Br8O2 and a molecular weight of 901.54 g/mol. Its IUPAC name is 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]-2-(2,3-dibromopropoxy)benzene.

Molecular Properties

Compound Name1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]-2-(2,3-dibromopropoxy)benzene
PubChem CID22186312
Molecular FormulaC18H14Br8O2
Molecular Weight901.54 g/mol
Exact Mass893.45
IUPAC Name1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]-2-(2,3-dibromopropoxy)benzene
SMILESBrCC(Br)COc1c(Br)cc(-c2cc(Br)c(OCC(Br)CBr)c(Br)c2)cc1Br
InChIInChI=1S/C18H14Br8O2/c19-5-11(21)7-27-17-13(23)1-9(2-14(17)24)10-3-15(25)18(16(26)4-10)28-8-12(22)6-20/h1-4,11-12H,5-8H2
InChIKeyWHPNROZQFIPAQO-UHFFFAOYSA-N
XLogP9.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.54
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibromo-2-(2,3-dibromopropoxy)-5-propan-2-ylbenzene
CID 20780618
CID 161016170
CID 161016170
1,3-dibromo-5-[1-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propyl]-2-(2,3-dibromopropoxy)benzene
CID 87628869
2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol
CID 139784922
1,5-dibromo-3-[2-[3,5-dibromo-2-(2,3-dibromopropoxy)phenyl]propan-2-yl]-2-(2,3-dibromopropoxy)benzene
CID 20503938
1,3-dibromo-2-[3-bromo-2-[(2-methylpropan-2-yl)oxy]propoxy]-5-[2-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propan-2-yl]benzene
CID 139784989
1,3-dibromo-2-(3-bromo-2-octoxypropoxy)-5-[[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]methyl]benzene
CID 139829098
1,3-dibromo-2-(2-bromo-3-propan-2-yloxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-propan-2-yloxypropoxy)phenyl]propan-2-yl]benzene
CID 139800258
1,2-dibromo-3-(2,3-dibromopropoxymethoxy)propane
CID 12585580
[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methanol
CID 107739092
1,3-dibromo-2-(3-bromo-2-prop-2-enoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]propan-2-yl]benzene
CID 139784961
1,3-dibromo-2-(2-bromo-3-octadecoxypropoxy)-5-[[3,5-dibromo-4-(3-bromo-2-octadecoxypropoxy)phenyl]methyl]benzene
CID 139829086

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]-2-(2,3-dibromopropoxy)benzene?
The IUPAC name of 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]-2-(2,3-dibromopropoxy)benzene (CID 22186312) is 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]-2-(2,3-dibromopropoxy)benzene.
What is the SMILES notation for 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]-2-(2,3-dibromopropoxy)benzene?
The canonical SMILES for 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]-2-(2,3-dibromopropoxy)benzene is BrCC(Br)COc1c(Br)cc(-c2cc(Br)c(OCC(Br)CBr)c(Br)c2)cc1Br.
What is the InChIKey of 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]-2-(2,3-dibromopropoxy)benzene?
The InChIKey is WHPNROZQFIPAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br8O2/c19-5-11(21)7-27-17-13(23)1-9(2-14(17)24)10-3-15(25)18(16(26)4-10)28-8-12(22)6-20/h1-4,11-12H,5-8H2.
What are the key properties of 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]-2-(2,3-dibromopropoxy)benzene?
1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]-2-(2,3-dibromopropoxy)benzene has a molecular weight of 901.54 g/mol, XLogP of 9.48, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]-2-(2,3-dibromopropoxy)benzene is sourced from PubChem (CID 22186312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).