2,3',4,4',5-Pentachlorobiphenyl

C12H5Cl5 — CID 35823

IUPAC1,2,4-trichloro-5-(3,4-dichlorophenyl)benzene
SMILESC1=CC(=C(C=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl
InChIInChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H
InChIKeyIUTPYMGCWINGEY-UHFFFAOYSA-N
MW326.40 g/mol
LogP7.10
Rot. Bonds1

About 2,3',4,4',5-Pentachlorobiphenyl

2,3',4,4',5-Pentachlorobiphenyl (PubChem CID 35823) has the molecular formula C12H5Cl5 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1,2,4-trichloro-5-(3,4-dichlorophenyl)benzene.

Molecular Properties

Compound Name2,3',4,4',5-Pentachlorobiphenyl
PubChem CID35823
Molecular FormulaC12H5Cl5
Molecular Weight326.40 g/mol
Exact Mass325.88
IUPAC Name1,2,4-trichloro-5-(3,4-dichlorophenyl)benzene
SMILESC1=CC(=C(C=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl
InChIInChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H
InChIKeyIUTPYMGCWINGEY-UHFFFAOYSA-N
XLogP7.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity259

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.40
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3',4,4',5-Pentachlorobiphenyl?
The IUPAC name of 2,3',4,4',5-Pentachlorobiphenyl (CID 35823) is 1,2,4-trichloro-5-(3,4-dichlorophenyl)benzene.
What is the SMILES notation for 2,3',4,4',5-Pentachlorobiphenyl?
The canonical SMILES for 2,3',4,4',5-Pentachlorobiphenyl is C1=CC(=C(C=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl.
What is the InChIKey of 2,3',4,4',5-Pentachlorobiphenyl?
The InChIKey is IUTPYMGCWINGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H.
What are the key properties of 2,3',4,4',5-Pentachlorobiphenyl?
2,3',4,4',5-Pentachlorobiphenyl has a molecular weight of 326.40 g/mol, XLogP of 7.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3',4,4',5-Pentachlorobiphenyl is sourced from PubChem (CID 35823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).