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

C21H20Br8O2 — CID 87628869

IUPAC1,3-dibromo-5-[1-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propyl]-2-(2,3-dibromopropoxy)benzene
SMILESCCC(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1
InChIInChI=1S/C21H20Br8O2/c1-2-15(11-3-16(26)20(17(27)4-11)30-9-13(24)7-22)12-5-18(28)21(19(29)6-12)31-10-14(25)8-23/h3-6,13-15H,2,7-10H2,1H3
InChIKeyUUGNZAOUQWLQSF-UHFFFAOYSA-N
MW943.62 g/mol
LogP10.35
Rot. Bonds11

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

1,3-dibromo-5-[1-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propyl]-2-(2,3-dibromopropoxy)benzene (PubChem CID 87628869) has the molecular formula C21H20Br8O2 and a molecular weight of 943.62 g/mol. Its IUPAC name is 1,3-dibromo-5-[1-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propyl]-2-(2,3-dibromopropoxy)benzene.

Molecular Properties

Compound Name1,3-dibromo-5-[1-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propyl]-2-(2,3-dibromopropoxy)benzene
PubChem CID87628869
Molecular FormulaC21H20Br8O2
Molecular Weight943.62 g/mol
Exact Mass935.49
IUPAC Name1,3-dibromo-5-[1-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propyl]-2-(2,3-dibromopropoxy)benzene
SMILESCCC(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1
InChIInChI=1S/C21H20Br8O2/c1-2-15(11-3-16(26)20(17(27)4-11)30-9-13(24)7-22)12-5-18(28)21(19(29)6-12)31-10-14(25)8-23/h3-6,13-15H,2,7-10H2,1H3
InChIKeyUUGNZAOUQWLQSF-UHFFFAOYSA-N
XLogP10.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.62
LogP ≤ 510.35
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
1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]-2-(2,3-dibromopropoxy)benzene
CID 22186312
CID 161016170
CID 161016170
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
2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol
CID 139784922
1,3-dibromo-2-(3-bromo-2-octoxypropoxy)-5-[[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]methyl]benzene
CID 139829098
[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methanol
CID 107739092
1-(2,4,6-tribromophenoxy)butan-2-yl trifluoromethanesulfonate
CID 22760240
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
1,3-dibromo-2-(3-bromo-2-butoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-butoxypropoxy)phenyl]propan-2-yl]benzene
CID 139800300
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-[1-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propyl]-2-(2,3-dibromopropoxy)benzene?
The IUPAC name of 1,3-dibromo-5-[1-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propyl]-2-(2,3-dibromopropoxy)benzene (CID 87628869) is 1,3-dibromo-5-[1-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propyl]-2-(2,3-dibromopropoxy)benzene.
What is the SMILES notation for 1,3-dibromo-5-[1-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propyl]-2-(2,3-dibromopropoxy)benzene?
The canonical SMILES for 1,3-dibromo-5-[1-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propyl]-2-(2,3-dibromopropoxy)benzene is CCC(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1.
What is the InChIKey of 1,3-dibromo-5-[1-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propyl]-2-(2,3-dibromopropoxy)benzene?
The InChIKey is UUGNZAOUQWLQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br8O2/c1-2-15(11-3-16(26)20(17(27)4-11)30-9-13(24)7-22)12-5-18(28)21(19(29)6-12)31-10-14(25)8-23/h3-6,13-15H,2,7-10H2,1H3.
What are the key properties of 1,3-dibromo-5-[1-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propyl]-2-(2,3-dibromopropoxy)benzene?
1,3-dibromo-5-[1-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propyl]-2-(2,3-dibromopropoxy)benzene has a molecular weight of 943.62 g/mol, XLogP of 10.35, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-[1-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propyl]-2-(2,3-dibromopropoxy)benzene is sourced from PubChem (CID 87628869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).