1,3,4-trichloro-5-(2,3,5-trichlorophenyl)-2-(3,4,5-trichlorophenyl)benzene

C18H5Cl9 — CID 25475

IUPAC1,3,4-trichloro-5-(2,3,5-trichlorophenyl)-2-(3,4,5-trichlorophenyl)benzene
SMILESClc1cc(Cl)c(Cl)c(-c2cc(Cl)c(-c3cc(Cl)c(Cl)c(Cl)c3)c(Cl)c2Cl)c1
InChIInChI=1S/C18H5Cl9/c19-7-3-8(15(24)13(23)4-7)9-5-10(20)14(18(27)16(9)25)6-1-11(21)17(26)12(22)2-6/h1-5H
InChIKeyPPBRFJLRPRQPEC-UHFFFAOYSA-N
MW540.32 g/mol
LogP10.90
Rot. Bonds2

About 1,3,4-trichloro-5-(2,3,5-trichlorophenyl)-2-(3,4,5-trichlorophenyl)benzene

1,3,4-trichloro-5-(2,3,5-trichlorophenyl)-2-(3,4,5-trichlorophenyl)benzene (PubChem CID 25475) has the molecular formula C18H5Cl9 and a molecular weight of 540.32 g/mol. Its IUPAC name is 1,3,4-trichloro-5-(2,3,5-trichlorophenyl)-2-(3,4,5-trichlorophenyl)benzene.

Molecular Properties

Compound Name1,3,4-trichloro-5-(2,3,5-trichlorophenyl)-2-(3,4,5-trichlorophenyl)benzene
PubChem CID25475
Molecular FormulaC18H5Cl9
Molecular Weight540.32 g/mol
Exact Mass535.76
IUPAC Name1,3,4-trichloro-5-(2,3,5-trichlorophenyl)-2-(3,4,5-trichlorophenyl)benzene
SMILESClc1cc(Cl)c(Cl)c(-c2cc(Cl)c(-c3cc(Cl)c(Cl)c(Cl)c3)c(Cl)c2Cl)c1
InChIInChI=1S/C18H5Cl9/c19-7-3-8(15(24)13(23)4-7)9-5-10(20)14(18(27)16(9)25)6-1-11(21)17(26)12(22)2-6/h1-5H
InChIKeyPPBRFJLRPRQPEC-UHFFFAOYSA-N
XLogP10.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.32
LogP ≤ 510.90
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 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
3,3',4,4',5,5'-Hexachlorobiphenyl
CID 36231

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trichloro-5-(2,3,5-trichlorophenyl)-2-(3,4,5-trichlorophenyl)benzene?
The IUPAC name of 1,3,4-trichloro-5-(2,3,5-trichlorophenyl)-2-(3,4,5-trichlorophenyl)benzene (CID 25475) is 1,3,4-trichloro-5-(2,3,5-trichlorophenyl)-2-(3,4,5-trichlorophenyl)benzene.
What is the SMILES notation for 1,3,4-trichloro-5-(2,3,5-trichlorophenyl)-2-(3,4,5-trichlorophenyl)benzene?
The canonical SMILES for 1,3,4-trichloro-5-(2,3,5-trichlorophenyl)-2-(3,4,5-trichlorophenyl)benzene is Clc1cc(Cl)c(Cl)c(-c2cc(Cl)c(-c3cc(Cl)c(Cl)c(Cl)c3)c(Cl)c2Cl)c1.
What is the InChIKey of 1,3,4-trichloro-5-(2,3,5-trichlorophenyl)-2-(3,4,5-trichlorophenyl)benzene?
The InChIKey is PPBRFJLRPRQPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H5Cl9/c19-7-3-8(15(24)13(23)4-7)9-5-10(20)14(18(27)16(9)25)6-1-11(21)17(26)12(22)2-6/h1-5H.
What are the key properties of 1,3,4-trichloro-5-(2,3,5-trichlorophenyl)-2-(3,4,5-trichlorophenyl)benzene?
1,3,4-trichloro-5-(2,3,5-trichlorophenyl)-2-(3,4,5-trichlorophenyl)benzene has a molecular weight of 540.32 g/mol, XLogP of 10.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trichloro-5-(2,3,5-trichlorophenyl)-2-(3,4,5-trichlorophenyl)benzene is sourced from PubChem (CID 25475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).