4-[2-(chloromethyl)phenyl]-1-[4-[2-(chloromethyl)phenyl]phenyl]-2-nitrobenzene

C26H19Cl2NO2 — CID 141453869

IUPAC4-[2-(chloromethyl)phenyl]-1-[4-[2-(chloromethyl)phenyl]phenyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(-c2ccccc2CCl)ccc1-c1ccc(-c2ccccc2CCl)cc1
InChIInChI=1S/C26H19Cl2NO2/c27-16-21-5-1-3-7-23(21)18-9-11-19(12-10-18)25-14-13-20(15-26(25)29(30)31)24-8-4-2-6-22(24)17-28/h1-15H,16-17H2
InChIKeyXDTRNHORRIOCTF-UHFFFAOYSA-N
MW448.35 g/mol
LogP8.07
Rot. Bonds6

About 4-[2-(chloromethyl)phenyl]-1-[4-[2-(chloromethyl)phenyl]phenyl]-2-nitrobenzene

4-[2-(chloromethyl)phenyl]-1-[4-[2-(chloromethyl)phenyl]phenyl]-2-nitrobenzene (PubChem CID 141453869) has the molecular formula C26H19Cl2NO2 and a molecular weight of 448.35 g/mol. Its IUPAC name is 4-[2-(chloromethyl)phenyl]-1-[4-[2-(chloromethyl)phenyl]phenyl]-2-nitrobenzene.

Molecular Properties

Compound Name4-[2-(chloromethyl)phenyl]-1-[4-[2-(chloromethyl)phenyl]phenyl]-2-nitrobenzene
PubChem CID141453869
Molecular FormulaC26H19Cl2NO2
Molecular Weight448.35 g/mol
Exact Mass447.08
IUPAC Name4-[2-(chloromethyl)phenyl]-1-[4-[2-(chloromethyl)phenyl]phenyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(-c2ccccc2CCl)ccc1-c1ccc(-c2ccccc2CCl)cc1
InChIInChI=1S/C26H19Cl2NO2/c27-16-21-5-1-3-7-23(21)18-9-11-19(12-10-18)25-14-13-20(15-26(25)29(30)31)24-8-4-2-6-22(24)17-28/h1-15H,16-17H2
InChIKeyXDTRNHORRIOCTF-UHFFFAOYSA-N
XLogP8.07
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.35
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(chloromethyl)-4-nitrophenyl]benzaldehyde
CID 88507097
4-chloro-2-nitro-1-(4-phenylphenyl)benzene
CID 153490333
2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid
CID 174452895
1-(2-nitro-4-phenylphenyl)-4-phenylnaphthalene
CID 90215701
3-nitro-4-phenylaniline
CID 19386766
2-(4-bromo-2-nitrophenyl)-9,9-dimethylfluorene
CID 58501439
4-tert-butyl-2-nitro-1-phenylbenzene
CID 12541280
4-ethoxy-2-nitro-1-phenylbenzene
CID 165358913
4-[2-(chloromethyl)phenyl]pyridine;hydrochloride
CID 89497052
3-nitro-4-phenylbenzenecarbothioic S-acid
CID 19934654
4-chloro-1-(3,5-diphenylphenyl)-2-nitrobenzene
CID 121437434
3,6-bis(2-nitrophenyl)-9H-carbazole
CID 129277402

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)phenyl]-1-[4-[2-(chloromethyl)phenyl]phenyl]-2-nitrobenzene?
The IUPAC name of 4-[2-(chloromethyl)phenyl]-1-[4-[2-(chloromethyl)phenyl]phenyl]-2-nitrobenzene (CID 141453869) is 4-[2-(chloromethyl)phenyl]-1-[4-[2-(chloromethyl)phenyl]phenyl]-2-nitrobenzene.
What is the SMILES notation for 4-[2-(chloromethyl)phenyl]-1-[4-[2-(chloromethyl)phenyl]phenyl]-2-nitrobenzene?
The canonical SMILES for 4-[2-(chloromethyl)phenyl]-1-[4-[2-(chloromethyl)phenyl]phenyl]-2-nitrobenzene is O=[N+]([O-])c1cc(-c2ccccc2CCl)ccc1-c1ccc(-c2ccccc2CCl)cc1.
What is the InChIKey of 4-[2-(chloromethyl)phenyl]-1-[4-[2-(chloromethyl)phenyl]phenyl]-2-nitrobenzene?
The InChIKey is XDTRNHORRIOCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2NO2/c27-16-21-5-1-3-7-23(21)18-9-11-19(12-10-18)25-14-13-20(15-26(25)29(30)31)24-8-4-2-6-22(24)17-28/h1-15H,16-17H2.
What are the key properties of 4-[2-(chloromethyl)phenyl]-1-[4-[2-(chloromethyl)phenyl]phenyl]-2-nitrobenzene?
4-[2-(chloromethyl)phenyl]-1-[4-[2-(chloromethyl)phenyl]phenyl]-2-nitrobenzene has a molecular weight of 448.35 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)phenyl]-1-[4-[2-(chloromethyl)phenyl]phenyl]-2-nitrobenzene is sourced from PubChem (CID 141453869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).