2,3,5-tribromo-6-[(E)-2-(dibenzylamino)ethenyl]cyclohexa-2,5-diene-1,4-dione

C22H16Br3NO2 — CID 102007450

IUPAC2,3,5-tribromo-6-[(E)-2-(dibenzylamino)ethenyl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Br)=C(Br)C(=O)C(/C=C/N(Cc2ccccc2)Cc2ccccc2)=C1Br
InChIInChI=1S/C22H16Br3NO2/c23-18-17(21(27)19(24)20(25)22(18)28)11-12-26(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+
InChIKeyJIFPQMYTQGIHCT-VAWYXSNFSA-N
MW566.09 g/mol
LogP6.00
Rot. Bonds6

About 2,3,5-tribromo-6-[(E)-2-(dibenzylamino)ethenyl]cyclohexa-2,5-diene-1,4-dione

2,3,5-tribromo-6-[(E)-2-(dibenzylamino)ethenyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 102007450) has the molecular formula C22H16Br3NO2 and a molecular weight of 566.09 g/mol. Its IUPAC name is 2,3,5-tribromo-6-[(E)-2-(dibenzylamino)ethenyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-tribromo-6-[(E)-2-(dibenzylamino)ethenyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID102007450
Molecular FormulaC22H16Br3NO2
Molecular Weight566.09 g/mol
Exact Mass562.87
IUPAC Name2,3,5-tribromo-6-[(E)-2-(dibenzylamino)ethenyl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Br)=C(Br)C(=O)C(/C=C/N(Cc2ccccc2)Cc2ccccc2)=C1Br
InChIInChI=1S/C22H16Br3NO2/c23-18-17(21(27)19(24)20(25)22(18)28)11-12-26(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+
InChIKeyJIFPQMYTQGIHCT-VAWYXSNFSA-N
XLogP6.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.09
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-tribromo-6-[(E)-2-(dibenzylamino)ethenyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-tribromo-6-[(E)-2-(dibenzylamino)ethenyl]cyclohexa-2,5-diene-1,4-dione (CID 102007450) is 2,3,5-tribromo-6-[(E)-2-(dibenzylamino)ethenyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-tribromo-6-[(E)-2-(dibenzylamino)ethenyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-tribromo-6-[(E)-2-(dibenzylamino)ethenyl]cyclohexa-2,5-diene-1,4-dione is O=C1C(Br)=C(Br)C(=O)C(/C=C/N(Cc2ccccc2)Cc2ccccc2)=C1Br.
What is the InChIKey of 2,3,5-tribromo-6-[(E)-2-(dibenzylamino)ethenyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is JIFPQMYTQGIHCT-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H16Br3NO2/c23-18-17(21(27)19(24)20(25)22(18)28)11-12-26(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+.
What are the key properties of 2,3,5-tribromo-6-[(E)-2-(dibenzylamino)ethenyl]cyclohexa-2,5-diene-1,4-dione?
2,3,5-tribromo-6-[(E)-2-(dibenzylamino)ethenyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 566.09 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tribromo-6-[(E)-2-(dibenzylamino)ethenyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 102007450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).