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

C25H26Br6O4 — CID 139784880

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

1,3-dibromo-2-(3-bromo-2-prop-2-enoxypropoxy)-5-[[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]methyl]benzene (PubChem CID 139784880) has the molecular formula C25H26Br6O4 and a molecular weight of 869.90 g/mol. Its IUPAC name is 1,3-dibromo-2-(3-bromo-2-prop-2-enoxypropoxy)-5-[[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]methyl]benzene.

Molecular Properties

• Compound Name: 1,3-dibromo-2-(3-bromo-2-prop-2-enoxypropoxy)-5-[[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]methyl]benzene
• PubChem CID: 139784880
• Molecular Formula: C25H26Br6O4
• Molecular Weight: 869.90 g/mol
• Exact Mass: 863.69
• IUPAC Name: 1,3-dibromo-2-(3-bromo-2-prop-2-enoxypropoxy)-5-[[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]methyl]benzene
• SMILES: C=CCOC(CBr)COc1c(Br)cc(Cc2cc(Br)c(OCC(CBr)OCC=C)c(Br)c2)cc1Br
• InChI: InChI=1S/C25H26Br6O4/c1-3-5-32-18(12-26)14-34-24-20(28)8-16(9-21(24)29)7-17-10-22(30)25(23(31)11-17)35-15-19(13-27)33-6-4-2/h3-4,8-11,18-19H,1-2,5-7,12-15H2
• InChIKey: RMVSBMITRXGEDX-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.90
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1,3-dibromo-2-(3-bromo-2-prop-2-enoxypropoxy)-5-[[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]methyl]benzene (CID 139784880) is 1,3-dibromo-2-(3-bromo-2-prop-2-enoxypropoxy)-5-[[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]methyl]benzene.

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

The canonical SMILES for 1,3-dibromo-2-(3-bromo-2-prop-2-enoxypropoxy)-5-[[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]methyl]benzene is C=CCOC(CBr)COc1c(Br)cc(Cc2cc(Br)c(OCC(CBr)OCC=C)c(Br)c2)cc1Br.

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

The InChIKey is RMVSBMITRXGEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Br6O4/c1-3-5-32-18(12-26)14-34-24-20(28)8-16(9-21(24)29)7-17-10-22(30)25(23(31)11-17)35-15-19(13-27)33-6-4-2/h3-4,8-11,18-19H,1-2,5-7,12-15H2.

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

1,3-dibromo-2-(3-bromo-2-prop-2-enoxypropoxy)-5-[[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]methyl]benzene has a molecular weight of 869.90 g/mol, XLogP of 9.02, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dibromo-2-(3-bromo-2-prop-2-enoxypropoxy)-5-[[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]methyl]benzene is sourced from PubChem (CID 139784880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).