4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one

C22H28N2O2 — CID 21028195

IUPAC4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=NN=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C)C1=O
InChIInChI=1S/C22H28N2O2/c1-13-9-15(10-14(2)19(13)25)23-24-16-11-17(21(3,4)5)20(26)18(12-16)22(6,7)8/h9-12H,1-8H3
InChIKeyXNRJCGJOVVAUEJ-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.79
Rot. Bonds1

About 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one

4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 21028195) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
PubChem CID21028195
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=NN=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C)C1=O
InChIInChI=1S/C22H28N2O2/c1-13-9-15(10-14(2)19(13)25)23-24-16-11-17(21(3,4)5)20(26)18(12-16)22(6,7)8/h9-12H,1-8H3
InChIKeyXNRJCGJOVVAUEJ-UHFFFAOYSA-N
XLogP4.79
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (CID 21028195) is 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is CC1=CC(=NN=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C)C1=O.
What is the InChIKey of 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is XNRJCGJOVVAUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-13-9-15(10-14(2)19(13)25)23-24-16-11-17(21(3,4)5)20(26)18(12-16)22(6,7)8/h9-12H,1-8H3.
What are the key properties of 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 352.48 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 21028195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).