1,2,3,4,5-pentachloro-6-[1-[1-(2,3,4,5,6-pentachlorophenyl)ethenoxy]ethenyl]benzene

C16H4Cl10O — CID 90476327

About 1,2,3,4,5-pentachloro-6-[1-[1-(2,3,4,5,6-pentachlorophenyl)ethenoxy]ethenyl]benzene

1,2,3,4,5-pentachloro-6-[1-[1-(2,3,4,5,6-pentachlorophenyl)ethenoxy]ethenyl]benzene (PubChem CID 90476327) has the molecular formula C16H4Cl10O and a molecular weight of 566.74 g/mol. Its IUPAC name is 1,2,3,4,5-pentachloro-6-[1-[1-(2,3,4,5,6-pentachlorophenyl)ethenoxy]ethenyl]benzene.

Molecular Properties

• Compound Name: 1,2,3,4,5-pentachloro-6-[1-[1-(2,3,4,5,6-pentachlorophenyl)ethenoxy]ethenyl]benzene
• PubChem CID: 90476327
• Molecular Formula: C16H4Cl10O
• Molecular Weight: 566.74 g/mol
• Exact Mass: 561.71
• IUPAC Name: 1,2,3,4,5-pentachloro-6-[1-[1-(2,3,4,5,6-pentachlorophenyl)ethenoxy]ethenyl]benzene
• SMILES: C=C(OC(=C)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
• InChI: InChI=1S/C16H4Cl10O/c1-3(5-7(17)11(21)15(25)12(22)8(5)18)27-4(2)6-9(19)13(23)16(26)14(24)10(6)20/h1-2H2
• InChIKey: DMIKMUAWMRNJKS-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentachloro-6-[1-[1-(2,3,4,5,6-pentachlorophenyl)ethenoxy]ethenyl]benzene?

The IUPAC name of 1,2,3,4,5-pentachloro-6-[1-[1-(2,3,4,5,6-pentachlorophenyl)ethenoxy]ethenyl]benzene (CID 90476327) is 1,2,3,4,5-pentachloro-6-[1-[1-(2,3,4,5,6-pentachlorophenyl)ethenoxy]ethenyl]benzene.

What is the SMILES notation for 1,2,3,4,5-pentachloro-6-[1-[1-(2,3,4,5,6-pentachlorophenyl)ethenoxy]ethenyl]benzene?

The canonical SMILES for 1,2,3,4,5-pentachloro-6-[1-[1-(2,3,4,5,6-pentachlorophenyl)ethenoxy]ethenyl]benzene is C=C(OC(=C)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.

What is the InChIKey of 1,2,3,4,5-pentachloro-6-[1-[1-(2,3,4,5,6-pentachlorophenyl)ethenoxy]ethenyl]benzene?

The InChIKey is DMIKMUAWMRNJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4Cl10O/c1-3(5-7(17)11(21)15(25)12(22)8(5)18)27-4(2)6-9(19)13(23)16(26)14(24)10(6)20/h1-2H2.

What are the key properties of 1,2,3,4,5-pentachloro-6-[1-[1-(2,3,4,5,6-pentachlorophenyl)ethenoxy]ethenyl]benzene?

1,2,3,4,5-pentachloro-6-[1-[1-(2,3,4,5,6-pentachlorophenyl)ethenoxy]ethenyl]benzene has a molecular weight of 566.74 g/mol, XLogP of 10.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5-pentachloro-6-[1-[1-(2,3,4,5,6-pentachlorophenyl)ethenoxy]ethenyl]benzene is sourced from PubChem (CID 90476327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).