1,2,4-trichloro-5-(4-phenylphenyl)benzene

C18H11Cl3 — CID 90106451

IUPAC1,2,4-trichloro-5-(4-phenylphenyl)benzene
SMILESClc1cc(Cl)c(-c2ccc(-c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C18H11Cl3/c19-16-11-18(21)17(20)10-15(16)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H
InChIKeyBEWLJKOVYHQXMV-UHFFFAOYSA-N
MW333.65 g/mol
LogP6.98
Rot. Bonds2

About 1,2,4-trichloro-5-(4-phenylphenyl)benzene

1,2,4-trichloro-5-(4-phenylphenyl)benzene (PubChem CID 90106451) has the molecular formula C18H11Cl3 and a molecular weight of 333.65 g/mol. Its IUPAC name is 1,2,4-trichloro-5-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name1,2,4-trichloro-5-(4-phenylphenyl)benzene
PubChem CID90106451
Molecular FormulaC18H11Cl3
Molecular Weight333.65 g/mol
Exact Mass331.99
IUPAC Name1,2,4-trichloro-5-(4-phenylphenyl)benzene
SMILESClc1cc(Cl)c(-c2ccc(-c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C18H11Cl3/c19-16-11-18(21)17(20)10-15(16)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H
InChIKeyBEWLJKOVYHQXMV-UHFFFAOYSA-N
XLogP6.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.65
LogP ≤ 56.98
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 1,2,4-trichloro-5-(4-phenylphenyl)benzene?
The IUPAC name of 1,2,4-trichloro-5-(4-phenylphenyl)benzene (CID 90106451) is 1,2,4-trichloro-5-(4-phenylphenyl)benzene.
What is the SMILES notation for 1,2,4-trichloro-5-(4-phenylphenyl)benzene?
The canonical SMILES for 1,2,4-trichloro-5-(4-phenylphenyl)benzene is Clc1cc(Cl)c(-c2ccc(-c3ccccc3)cc2)cc1Cl.
What is the InChIKey of 1,2,4-trichloro-5-(4-phenylphenyl)benzene?
The InChIKey is BEWLJKOVYHQXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl3/c19-16-11-18(21)17(20)10-15(16)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H.
What are the key properties of 1,2,4-trichloro-5-(4-phenylphenyl)benzene?
1,2,4-trichloro-5-(4-phenylphenyl)benzene has a molecular weight of 333.65 g/mol, XLogP of 6.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-5-(4-phenylphenyl)benzene is sourced from PubChem (CID 90106451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).