2,4-bis[2-(2,4-dichlorophenyl)ethenyl]-1,3,5-trinitrobenzene

C22H11Cl4N3O6 — CID 141365640

IUPAC2,4-bis[2-(2,4-dichlorophenyl)ethenyl]-1,3,5-trinitrobenzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(C=Cc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1C=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H11Cl4N3O6/c23-14-5-1-12(18(25)9-14)3-7-16-20(27(30)31)11-21(28(32)33)17(22(16)29(34)35)8-4-13-2-6-15(24)10-19(13)26/h1-11H
InChIKeyQUCPQQADNSTPIY-UHFFFAOYSA-N
MW555.16 g/mol
LogP8.37
Rot. Bonds7

About 2,4-bis[2-(2,4-dichlorophenyl)ethenyl]-1,3,5-trinitrobenzene

2,4-bis[2-(2,4-dichlorophenyl)ethenyl]-1,3,5-trinitrobenzene (PubChem CID 141365640) has the molecular formula C22H11Cl4N3O6 and a molecular weight of 555.16 g/mol. Its IUPAC name is 2,4-bis[2-(2,4-dichlorophenyl)ethenyl]-1,3,5-trinitrobenzene.

Molecular Properties

Compound Name2,4-bis[2-(2,4-dichlorophenyl)ethenyl]-1,3,5-trinitrobenzene
PubChem CID141365640
Molecular FormulaC22H11Cl4N3O6
Molecular Weight555.16 g/mol
Exact Mass552.94
IUPAC Name2,4-bis[2-(2,4-dichlorophenyl)ethenyl]-1,3,5-trinitrobenzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(C=Cc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1C=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H11Cl4N3O6/c23-14-5-1-12(18(25)9-14)3-7-16-20(27(30)31)11-21(28(32)33)17(22(16)29(34)35)8-4-13-2-6-15(24)10-19(13)26/h1-11H
InChIKeyQUCPQQADNSTPIY-UHFFFAOYSA-N
XLogP8.37
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.16
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2-(2,4-dichlorophenyl)ethenyl]-1,3,5-trinitrobenzene?
The IUPAC name of 2,4-bis[2-(2,4-dichlorophenyl)ethenyl]-1,3,5-trinitrobenzene (CID 141365640) is 2,4-bis[2-(2,4-dichlorophenyl)ethenyl]-1,3,5-trinitrobenzene.
What is the SMILES notation for 2,4-bis[2-(2,4-dichlorophenyl)ethenyl]-1,3,5-trinitrobenzene?
The canonical SMILES for 2,4-bis[2-(2,4-dichlorophenyl)ethenyl]-1,3,5-trinitrobenzene is O=[N+]([O-])c1cc([N+](=O)[O-])c(C=Cc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1C=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-bis[2-(2,4-dichlorophenyl)ethenyl]-1,3,5-trinitrobenzene?
The InChIKey is QUCPQQADNSTPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Cl4N3O6/c23-14-5-1-12(18(25)9-14)3-7-16-20(27(30)31)11-21(28(32)33)17(22(16)29(34)35)8-4-13-2-6-15(24)10-19(13)26/h1-11H.
What are the key properties of 2,4-bis[2-(2,4-dichlorophenyl)ethenyl]-1,3,5-trinitrobenzene?
2,4-bis[2-(2,4-dichlorophenyl)ethenyl]-1,3,5-trinitrobenzene has a molecular weight of 555.16 g/mol, XLogP of 8.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[2-(2,4-dichlorophenyl)ethenyl]-1,3,5-trinitrobenzene is sourced from PubChem (CID 141365640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).