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

C27H30Br6O4 — CID 139784961

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

1,3-dibromo-2-(3-bromo-2-prop-2-enoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]propan-2-yl]benzene (PubChem CID 139784961) has the molecular formula C27H30Br6O4 and a molecular weight of 897.96 g/mol. Its IUPAC name is 1,3-dibromo-2-(3-bromo-2-prop-2-enoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]propan-2-yl]benzene.

Molecular Properties

• Compound Name: 1,3-dibromo-2-(3-bromo-2-prop-2-enoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]propan-2-yl]benzene
• PubChem CID: 139784961
• Molecular Formula: C27H30Br6O4
• Molecular Weight: 897.96 g/mol
• Exact Mass: 891.72
• IUPAC Name: 1,3-dibromo-2-(3-bromo-2-prop-2-enoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]propan-2-yl]benzene
• SMILES: C=CCOC(CBr)COc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC(CBr)OCC=C)c(Br)c2)cc1Br
• InChI: InChI=1S/C27H30Br6O4/c1-5-7-34-19(13-28)15-36-25-21(30)9-17(10-22(25)31)27(3,4)18-11-23(32)26(24(33)12-18)37-16-20(14-29)35-8-6-2/h5-6,9-12,19-20H,1-2,7-8,13-16H2,3-4H3
• InChIKey: NIXDZNQZGRSPHM-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.96
LogP ≤ 5	9.75
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-[2-[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]propan-2-yl]benzene?

The IUPAC name of 1,3-dibromo-2-(3-bromo-2-prop-2-enoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]propan-2-yl]benzene (CID 139784961) is 1,3-dibromo-2-(3-bromo-2-prop-2-enoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]propan-2-yl]benzene.

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

The canonical SMILES for 1,3-dibromo-2-(3-bromo-2-prop-2-enoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]propan-2-yl]benzene is C=CCOC(CBr)COc1c(Br)cc(C(C)(C)c2cc(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-[2-[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]propan-2-yl]benzene?

The InChIKey is NIXDZNQZGRSPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Br6O4/c1-5-7-34-19(13-28)15-36-25-21(30)9-17(10-22(25)31)27(3,4)18-11-23(32)26(24(33)12-18)37-16-20(14-29)35-8-6-2/h5-6,9-12,19-20H,1-2,7-8,13-16H2,3-4H3.

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

1,3-dibromo-2-(3-bromo-2-prop-2-enoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]propan-2-yl]benzene has a molecular weight of 897.96 g/mol, XLogP of 9.75, 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-[2-[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]propan-2-yl]benzene is sourced from PubChem (CID 139784961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).