2,6-ditert-butyl-4-[[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-one

C23H23F6NO2 — CID 59944942

IUPAC2,6-ditert-butyl-4-[[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=CN=C2C=C(C(F)(F)F)C(=O)C(C(F)(F)F)=C2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C23H23F6NO2/c1-20(2,3)14-7-12(8-15(18(14)31)21(4,5)6)11-30-13-9-16(22(24,25)26)19(32)17(10-13)23(27,28)29/h7-11H,1-6H3
InChIKeyGUCYEXHHTKYOSJ-UHFFFAOYSA-N
MW459.43 g/mol
LogP6.40
Rot. Bonds1

About 2,6-ditert-butyl-4-[[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 59944942) has the molecular formula C23H23F6NO2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID59944942
Molecular FormulaC23H23F6NO2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name2,6-ditert-butyl-4-[[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=CN=C2C=C(C(F)(F)F)C(=O)C(C(F)(F)F)=C2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C23H23F6NO2/c1-20(2,3)14-7-12(8-15(18(14)31)21(4,5)6)11-30-13-9-16(22(24,25)26)19(32)17(10-13)23(27,28)29/h7-11H,1-6H3
InChIKeyGUCYEXHHTKYOSJ-UHFFFAOYSA-N
XLogP6.40
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 2,6-ditert-butyl-4-[[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-one with MolForge

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Related Compounds

2,6-Ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 4083676
2,6-Ditert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 14508776
4-[(3,5-Ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 59944875
2-Tert-butyl-4-[[(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-6-methylcyclohexa-2,5-dien-1-one
CID 59944878
2-Tert-butyl-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]-6-methylcyclohexa-2,5-dien-1-one
CID 59944929
2-Tert-butyl-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 59944952
2,6-Ditert-butyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 59944993
4-[[[4-Oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino]methylidene]-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one
CID 140420415
2,6-Ditert-butyl-4-{[(4-oxo-2,5-cyclohexadien-1-ylidene)amino]methylene}-2,5-cyclohexadien-1-one hydrochloride
CID 45047952

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-one (CID 59944942) is 2,6-ditert-butyl-4-[[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=CN=C2C=C(C(F)(F)F)C(=O)C(C(F)(F)F)=C2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is GUCYEXHHTKYOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6NO2/c1-20(2,3)14-7-12(8-15(18(14)31)21(4,5)6)11-30-13-9-16(22(24,25)26)19(32)17(10-13)23(27,28)29/h7-11H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 459.43 g/mol, XLogP of 6.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 59944942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).