2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methylcyclohexa-2,5-dien-1-one

C21H25Cl2NO2 — CID 10046131

IUPAC2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methylcyclohexa-2,5-dien-1-one
SMILESCC1(N=C2C=C(Cl)C(=O)C(Cl)=C2)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C21H25Cl2NO2/c1-19(2,3)13-10-21(7,11-14(17(13)25)20(4,5)6)24-12-8-15(22)18(26)16(23)9-12/h8-11H,1-7H3
InChIKeyBBWBTZFXOYUFQK-UHFFFAOYSA-N
MW394.34 g/mol
LogP5.54
Rot. Bonds1

About 2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methylcyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 10046131) has the molecular formula C21H25Cl2NO2 and a molecular weight of 394.34 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methylcyclohexa-2,5-dien-1-one
PubChem CID10046131
Molecular FormulaC21H25Cl2NO2
Molecular Weight394.34 g/mol
Exact Mass393.13
IUPAC Name2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methylcyclohexa-2,5-dien-1-one
SMILESCC1(N=C2C=C(Cl)C(=O)C(Cl)=C2)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C21H25Cl2NO2/c1-19(2,3)13-10-21(7,11-14(17(13)25)20(4,5)6)24-12-8-15(22)18(26)16(23)9-12/h8-11H,1-7H3
InChIKeyBBWBTZFXOYUFQK-UHFFFAOYSA-N
XLogP5.54
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.34
LogP ≤ 55.54
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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
2,4,6-Tritert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]cyclohexa-2,5-dien-1-one
CID 10252467
2,4,6-Tritert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]cyclohexa-2,4-dien-1-one
CID 10388295
4-Tert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,6-dimethylcyclohexa-2,4-dien-1-one
CID 10428046
2,6-Ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methoxycyclohexa-2,5-dien-1-one
CID 11742274

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methylcyclohexa-2,5-dien-1-one (CID 10046131) is 2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methylcyclohexa-2,5-dien-1-one is CC1(N=C2C=C(Cl)C(=O)C(Cl)=C2)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methylcyclohexa-2,5-dien-1-one?
The InChIKey is BBWBTZFXOYUFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO2/c1-19(2,3)13-10-21(7,11-14(17(13)25)20(4,5)6)24-12-8-15(22)18(26)16(23)9-12/h8-11H,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methylcyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 394.34 g/mol, XLogP of 5.54, 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-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-4-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10046131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).