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

C27H34Br6O4 — CID 139800258

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

1,3-dibromo-2-(2-bromo-3-propan-2-yloxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-propan-2-yloxypropoxy)phenyl]propan-2-yl]benzene (PubChem CID 139800258) has the molecular formula C27H34Br6O4 and a molecular weight of 901.99 g/mol. Its IUPAC name is 1,3-dibromo-2-(2-bromo-3-propan-2-yloxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-propan-2-yloxypropoxy)phenyl]propan-2-yl]benzene.

Molecular Properties

• Compound Name: 1,3-dibromo-2-(2-bromo-3-propan-2-yloxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-propan-2-yloxypropoxy)phenyl]propan-2-yl]benzene
• PubChem CID: 139800258
• Molecular Formula: C27H34Br6O4
• Molecular Weight: 901.99 g/mol
• Exact Mass: 895.76
• IUPAC Name: 1,3-dibromo-2-(2-bromo-3-propan-2-yloxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-propan-2-yloxypropoxy)phenyl]propan-2-yl]benzene
• SMILES: CC(C)OCC(Br)COc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC(CBr)OC(C)C)c(Br)c2)cc1Br
• InChI: InChI=1S/C27H34Br6O4/c1-15(2)34-12-19(29)13-35-25-21(30)7-17(8-22(25)31)27(5,6)18-9-23(32)26(24(33)10-18)36-14-20(11-28)37-16(3)4/h7-10,15-16,19-20H,11-14H2,1-6H3
• InChIKey: DROCQJJKSKHRMH-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.99
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(2-bromo-3-propan-2-yloxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-propan-2-yloxypropoxy)phenyl]propan-2-yl]benzene?

The IUPAC name of 1,3-dibromo-2-(2-bromo-3-propan-2-yloxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-propan-2-yloxypropoxy)phenyl]propan-2-yl]benzene (CID 139800258) is 1,3-dibromo-2-(2-bromo-3-propan-2-yloxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-propan-2-yloxypropoxy)phenyl]propan-2-yl]benzene.

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

The canonical SMILES for 1,3-dibromo-2-(2-bromo-3-propan-2-yloxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-propan-2-yloxypropoxy)phenyl]propan-2-yl]benzene is CC(C)OCC(Br)COc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC(CBr)OC(C)C)c(Br)c2)cc1Br.

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

The InChIKey is DROCQJJKSKHRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Br6O4/c1-15(2)34-12-19(29)13-35-25-21(30)7-17(8-22(25)31)27(5,6)18-9-23(32)26(24(33)10-18)36-14-20(11-28)37-16(3)4/h7-10,15-16,19-20H,11-14H2,1-6H3.

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

1,3-dibromo-2-(2-bromo-3-propan-2-yloxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-propan-2-yloxypropoxy)phenyl]propan-2-yl]benzene has a molecular weight of 901.99 g/mol, XLogP of 10.20, 14 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-propan-2-yloxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-propan-2-yloxypropoxy)phenyl]propan-2-yl]benzene is sourced from PubChem (CID 139800258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).