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

C55H90Br6O4 — CID 139829086

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

1,3-dibromo-2-(2-bromo-3-octadecoxypropoxy)-5-[[3,5-dibromo-4-(3-bromo-2-octadecoxypropoxy)phenyl]methyl]benzene (PubChem CID 139829086) has the molecular formula C55H90Br6O4 and a molecular weight of 1294.74 g/mol. Its IUPAC name is 1,3-dibromo-2-(2-bromo-3-octadecoxypropoxy)-5-[[3,5-dibromo-4-(3-bromo-2-octadecoxypropoxy)phenyl]methyl]benzene.

Molecular Properties

• Compound Name: 1,3-dibromo-2-(2-bromo-3-octadecoxypropoxy)-5-[[3,5-dibromo-4-(3-bromo-2-octadecoxypropoxy)phenyl]methyl]benzene
• PubChem CID: 139829086
• Molecular Formula: C55H90Br6O4
• Molecular Weight: 1294.74 g/mol
• Exact Mass: 1288.19
• IUPAC Name: 1,3-dibromo-2-(2-bromo-3-octadecoxypropoxy)-5-[[3,5-dibromo-4-(3-bromo-2-octadecoxypropoxy)phenyl]methyl]benzene
• SMILES: CCCCCCCCCCCCCCCCCCOCC(Br)COc1c(Br)cc(Cc2cc(Br)c(OCC(CBr)OCCCCCCCCCCCCCCCCCC)c(Br)c2)cc1Br
• InChI: InChI=1S/C55H90Br6O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-62-43-48(57)44-64-54-50(58)38-46(39-51(54)59)37-47-40-52(60)55(53(61)41-47)65-45-49(42-56)63-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-41,48-49H,3-37,42-45H2,1-2H3
• InChIKey: XKOWVRAWVMYQTO-UHFFFAOYSA-N
• XLogP: 21.17
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 46
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1294.74
LogP ≤ 5	21.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(2-bromo-3-octadecoxypropoxy)-5-[[3,5-dibromo-4-(3-bromo-2-octadecoxypropoxy)phenyl]methyl]benzene?

The IUPAC name of 1,3-dibromo-2-(2-bromo-3-octadecoxypropoxy)-5-[[3,5-dibromo-4-(3-bromo-2-octadecoxypropoxy)phenyl]methyl]benzene (CID 139829086) is 1,3-dibromo-2-(2-bromo-3-octadecoxypropoxy)-5-[[3,5-dibromo-4-(3-bromo-2-octadecoxypropoxy)phenyl]methyl]benzene.

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

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

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

The InChIKey is XKOWVRAWVMYQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H90Br6O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-62-43-48(57)44-64-54-50(58)38-46(39-51(54)59)37-47-40-52(60)55(53(61)41-47)65-45-49(42-56)63-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-41,48-49H,3-37,42-45H2,1-2H3.

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

1,3-dibromo-2-(2-bromo-3-octadecoxypropoxy)-5-[[3,5-dibromo-4-(3-bromo-2-octadecoxypropoxy)phenyl]methyl]benzene has a molecular weight of 1294.74 g/mol, XLogP of 21.17, 46 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dibromo-2-(2-bromo-3-octadecoxypropoxy)-5-[[3,5-dibromo-4-(3-bromo-2-octadecoxypropoxy)phenyl]methyl]benzene is sourced from PubChem (CID 139829086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).