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

C25H29Br7O3 — CID 139784989

About 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

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 (PubChem CID 139784989) has the molecular formula C25H29Br7O3 and a molecular weight of 936.83 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139784989
• Molecular Formula: C25H29Br7O3
• Molecular Weight: 936.83 g/mol
• Exact Mass: 929.64
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(CBr)COc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC(Br)CBr)c(Br)c2)cc1Br
• InChI: InChI=1S/C25H29Br7O3/c1-24(2,3)35-17(11-27)13-34-23-20(31)8-15(9-21(23)32)25(4,5)14-6-18(29)22(19(30)7-14)33-12-16(28)10-26/h6-9,16-17H,10-13H2,1-5H3
• InChIKey: MFAGKFINETUHKE-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.83
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(CBr)COc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC(Br)CBr)c(Br)c2)cc1Br.

What is the InChIKey of 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?

The InChIKey is MFAGKFINETUHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Br7O3/c1-24(2,3)35-17(11-27)13-34-23-20(31)8-15(9-21(23)32)25(4,5)14-6-18(29)22(19(30)7-14)33-12-16(28)10-26/h6-9,16-17H,10-13H2,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 936.83 g/mol, XLogP of 10.56, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 139784989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).