1,2,4,5-tetrachloro-3-(2,3,4,6-tetrachlorophenyl)-6-(2,4,5-trichlorophenyl)benzene

C18H3Cl11 — CID 25472

IUPAC1,2,4,5-tetrachloro-3-(2,3,4,6-tetrachlorophenyl)-6-(2,4,5-trichlorophenyl)benzene
SMILESClc1cc(Cl)c(-c2c(Cl)c(Cl)c(-c3c(Cl)cc(Cl)c(Cl)c3Cl)c(Cl)c2Cl)cc1Cl
InChIInChI=1S/C18H3Cl11/c19-5-2-7(21)6(20)1-4(5)10-14(25)17(28)12(18(29)15(10)26)11-8(22)3-9(23)13(24)16(11)27/h1-3H
InChIKeyDCWGVTFYEARJCZ-UHFFFAOYSA-N
MW609.21 g/mol
LogP12.21
Rot. Bonds2

About 1,2,4,5-tetrachloro-3-(2,3,4,6-tetrachlorophenyl)-6-(2,4,5-trichlorophenyl)benzene

1,2,4,5-tetrachloro-3-(2,3,4,6-tetrachlorophenyl)-6-(2,4,5-trichlorophenyl)benzene (PubChem CID 25472) has the molecular formula C18H3Cl11 and a molecular weight of 609.21 g/mol. Its IUPAC name is 1,2,4,5-tetrachloro-3-(2,3,4,6-tetrachlorophenyl)-6-(2,4,5-trichlorophenyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrachloro-3-(2,3,4,6-tetrachlorophenyl)-6-(2,4,5-trichlorophenyl)benzene
PubChem CID25472
Molecular FormulaC18H3Cl11
Molecular Weight609.21 g/mol
Exact Mass603.68
IUPAC Name1,2,4,5-tetrachloro-3-(2,3,4,6-tetrachlorophenyl)-6-(2,4,5-trichlorophenyl)benzene
SMILESClc1cc(Cl)c(-c2c(Cl)c(Cl)c(-c3c(Cl)cc(Cl)c(Cl)c3Cl)c(Cl)c2Cl)cc1Cl
InChIInChI=1S/C18H3Cl11/c19-5-2-7(21)6(20)1-4(5)10-14(25)17(28)12(18(29)15(10)26)11-8(22)3-9(23)13(24)16(11)27/h1-3H
InChIKeyDCWGVTFYEARJCZ-UHFFFAOYSA-N
XLogP12.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.21
LogP ≤ 512.21
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 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
3,3',4,4',5,5'-Hexachlorobiphenyl
CID 36231
Pcb 138
CID 37035

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrachloro-3-(2,3,4,6-tetrachlorophenyl)-6-(2,4,5-trichlorophenyl)benzene?
The IUPAC name of 1,2,4,5-tetrachloro-3-(2,3,4,6-tetrachlorophenyl)-6-(2,4,5-trichlorophenyl)benzene (CID 25472) is 1,2,4,5-tetrachloro-3-(2,3,4,6-tetrachlorophenyl)-6-(2,4,5-trichlorophenyl)benzene.
What is the SMILES notation for 1,2,4,5-tetrachloro-3-(2,3,4,6-tetrachlorophenyl)-6-(2,4,5-trichlorophenyl)benzene?
The canonical SMILES for 1,2,4,5-tetrachloro-3-(2,3,4,6-tetrachlorophenyl)-6-(2,4,5-trichlorophenyl)benzene is Clc1cc(Cl)c(-c2c(Cl)c(Cl)c(-c3c(Cl)cc(Cl)c(Cl)c3Cl)c(Cl)c2Cl)cc1Cl.
What is the InChIKey of 1,2,4,5-tetrachloro-3-(2,3,4,6-tetrachlorophenyl)-6-(2,4,5-trichlorophenyl)benzene?
The InChIKey is DCWGVTFYEARJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H3Cl11/c19-5-2-7(21)6(20)1-4(5)10-14(25)17(28)12(18(29)15(10)26)11-8(22)3-9(23)13(24)16(11)27/h1-3H.
What are the key properties of 1,2,4,5-tetrachloro-3-(2,3,4,6-tetrachlorophenyl)-6-(2,4,5-trichlorophenyl)benzene?
1,2,4,5-tetrachloro-3-(2,3,4,6-tetrachlorophenyl)-6-(2,4,5-trichlorophenyl)benzene has a molecular weight of 609.21 g/mol, XLogP of 12.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrachloro-3-(2,3,4,6-tetrachlorophenyl)-6-(2,4,5-trichlorophenyl)benzene is sourced from PubChem (CID 25472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).