2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl

C12HCl9 — CID 40484

IUPAC1,2,3,4,5-pentachloro-6-(2,3,5,6-tetrachlorophenyl)benzene
SMILESC1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl
InChIInChI=1S/C12HCl9/c13-2-1-3(14)7(16)4(6(2)15)5-8(17)10(19)12(21)11(20)9(5)18/h1H
InChIKeyXIFFTDRFWYFAPO-UHFFFAOYSA-N
MW464.20 g/mol
LogP8.20
Rot. Bonds1

About 2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl

2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl (PubChem CID 40484) has the molecular formula C12HCl9 and a molecular weight of 464.20 g/mol. Its IUPAC name is 1,2,3,4,5-pentachloro-6-(2,3,5,6-tetrachlorophenyl)benzene.

Molecular Properties

Compound Name2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl
PubChem CID40484
Molecular FormulaC12HCl9
Molecular Weight464.20 g/mol
Exact Mass463.72
IUPAC Name1,2,3,4,5-pentachloro-6-(2,3,5,6-tetrachlorophenyl)benzene
SMILESC1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl
InChIInChI=1S/C12HCl9/c13-2-1-3(14)7(16)4(6(2)15)5-8(17)10(19)12(21)11(20)9(5)18/h1H
InChIKeyXIFFTDRFWYFAPO-UHFFFAOYSA-N
XLogP8.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity337

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.20
LogP ≤ 58.20
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
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
Pcb 114
CID 53036
2,3',4,4',5,5'-Hexachlorobiphenyl
CID 40479

Frequently Asked Questions

What is the IUPAC name of 2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl?
The IUPAC name of 2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl (CID 40484) is 1,2,3,4,5-pentachloro-6-(2,3,5,6-tetrachlorophenyl)benzene.
What is the SMILES notation for 2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl?
The canonical SMILES for 2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl is C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl.
What is the InChIKey of 2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl?
The InChIKey is XIFFTDRFWYFAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12HCl9/c13-2-1-3(14)7(16)4(6(2)15)5-8(17)10(19)12(21)11(20)9(5)18/h1H.
What are the key properties of 2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl?
2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl has a molecular weight of 464.20 g/mol, XLogP of 8.20, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl is sourced from PubChem (CID 40484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).