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

C27H33Br7O3 — CID 139829098

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

1,3-dibromo-2-(3-bromo-2-octoxypropoxy)-5-[[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]methyl]benzene (PubChem CID 139829098) has the molecular formula C27H33Br7O3 and a molecular weight of 964.89 g/mol. Its IUPAC name is 1,3-dibromo-2-(3-bromo-2-octoxypropoxy)-5-[[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]methyl]benzene.

Molecular Properties

• Compound Name: 1,3-dibromo-2-(3-bromo-2-octoxypropoxy)-5-[[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]methyl]benzene
• PubChem CID: 139829098
• Molecular Formula: C27H33Br7O3
• Molecular Weight: 964.89 g/mol
• Exact Mass: 957.67
• IUPAC Name: 1,3-dibromo-2-(3-bromo-2-octoxypropoxy)-5-[[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]methyl]benzene
• SMILES: CCCCCCCCOC(CBr)COc1c(Br)cc(Cc2cc(Br)c(OCC(Br)CBr)c(Br)c2)cc1Br
• InChI: InChI=1S/C27H33Br7O3/c1-2-3-4-5-6-7-8-35-21(15-29)17-37-27-24(33)12-19(13-25(27)34)9-18-10-22(31)26(23(32)11-18)36-16-20(30)14-28/h10-13,20-21H,2-9,14-17H2,1H3
• InChIKey: UDMXFBYTWWJUHC-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.89
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-(3-bromo-2-octoxypropoxy)-5-[[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]methyl]benzene?

The IUPAC name of 1,3-dibromo-2-(3-bromo-2-octoxypropoxy)-5-[[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]methyl]benzene (CID 139829098) is 1,3-dibromo-2-(3-bromo-2-octoxypropoxy)-5-[[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]methyl]benzene.

What is the SMILES notation for 1,3-dibromo-2-(3-bromo-2-octoxypropoxy)-5-[[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]methyl]benzene?

The canonical SMILES for 1,3-dibromo-2-(3-bromo-2-octoxypropoxy)-5-[[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]methyl]benzene is CCCCCCCCOC(CBr)COc1c(Br)cc(Cc2cc(Br)c(OCC(Br)CBr)c(Br)c2)cc1Br.

What is the InChIKey of 1,3-dibromo-2-(3-bromo-2-octoxypropoxy)-5-[[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]methyl]benzene?

The InChIKey is UDMXFBYTWWJUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Br7O3/c1-2-3-4-5-6-7-8-35-21(15-29)17-37-27-24(33)12-19(13-25(27)34)9-18-10-22(31)26(23(32)11-18)36-16-20(30)14-28/h10-13,20-21H,2-9,14-17H2,1H3.

What are the key properties of 1,3-dibromo-2-(3-bromo-2-octoxypropoxy)-5-[[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]methyl]benzene?

1,3-dibromo-2-(3-bromo-2-octoxypropoxy)-5-[[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]methyl]benzene has a molecular weight of 964.89 g/mol, XLogP of 11.38, 18 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-octoxypropoxy)-5-[[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]methyl]benzene is sourced from PubChem (CID 139829098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).