2,3',4,4',5,5'-Hexachlorobiphenyl

C12H4Cl6 — CID 40479

IUPAC1,2,3-trichloro-5-(2,4,5-trichlorophenyl)benzene
SMILESC1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl
InChIInChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H
InChIKeyAZXHAWRMEPZSSV-UHFFFAOYSA-N
MW360.90 g/mol
LogP7.50
Rot. Bonds1

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

2,3',4,4',5,5'-Hexachlorobiphenyl (PubChem CID 40479) has the molecular formula C12H4Cl6 and a molecular weight of 360.90 g/mol. Its IUPAC name is 1,2,3-trichloro-5-(2,4,5-trichlorophenyl)benzene.

Molecular Properties

Compound Name2,3',4,4',5,5'-Hexachlorobiphenyl
PubChem CID40479
Molecular FormulaC12H4Cl6
Molecular Weight360.90 g/mol
Exact Mass359.84
IUPAC Name1,2,3-trichloro-5-(2,4,5-trichlorophenyl)benzene
SMILESC1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl
InChIInChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H
InChIKeyAZXHAWRMEPZSSV-UHFFFAOYSA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity274

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.90
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,2',4,4',5,5'-Hexachlorobiphenyl
CID 37034
2,2',3,3',4-Pentachlorobiphenyl
CID 40470
Pcb 77
CID 36187
3,3',5-Trichlorobiphenyl
CID 38037
3,3',5,5'-Tetrachlorobiphenyl
CID 36400
Pcb 126
CID 63090
Pcb 128
CID 38018
2,2',3,4'-Tetrachlorobiphenyl
CID 63103
2,3',4,4',5-Pentachlorobiphenyl
CID 35823
Pcb 105
CID 36188
2,3,3',4,4',5-Hexachlorobiphenyl
CID 38019
Pcb 187
CID 40475

Frequently Asked Questions

What is the IUPAC name of 2,3',4,4',5,5'-Hexachlorobiphenyl?
The IUPAC name of 2,3',4,4',5,5'-Hexachlorobiphenyl (CID 40479) is 1,2,3-trichloro-5-(2,4,5-trichlorophenyl)benzene.
What is the SMILES notation for 2,3',4,4',5,5'-Hexachlorobiphenyl?
The canonical SMILES for 2,3',4,4',5,5'-Hexachlorobiphenyl is C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl.
What is the InChIKey of 2,3',4,4',5,5'-Hexachlorobiphenyl?
The InChIKey is AZXHAWRMEPZSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H.
What are the key properties of 2,3',4,4',5,5'-Hexachlorobiphenyl?
2,3',4,4',5,5'-Hexachlorobiphenyl has a molecular weight of 360.90 g/mol, XLogP of 7.50, 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',5,5'-Hexachlorobiphenyl is sourced from PubChem (CID 40479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).