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

C21H23Cl2NO2 — CID 14508776

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

2,6-ditert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 14508776) has the molecular formula C21H23Cl2NO2 and a molecular weight of 392.33 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
• PubChem CID: 14508776
• Molecular Formula: C21H23Cl2NO2
• Molecular Weight: 392.33 g/mol
• Exact Mass: 391.11
• IUPAC Name: 2,6-ditert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
• SMILES: CC(C)(C)C1=CC(=CN=C2C=C(Cl)C(=O)C(Cl)=C2)C=C(C(C)(C)C)C1=O
• InChI: InChI=1S/C21H23Cl2NO2/c1-20(2,3)14-7-12(8-15(18(14)25)21(4,5)6)11-24-13-9-16(22)19(26)17(23)10-13/h7-11H,1-6H3
• InChIKey: LQBPFGDPKQTGRL-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 46.50 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.33
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

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]methylidene]cyclohexa-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]methylidene]cyclohexa-2,5-dien-1-one (CID 14508776) is 2,6-ditert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-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]methylidene]cyclohexa-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]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=CN=C2C=C(Cl)C(=O)C(Cl)=C2)C=C(C(C)(C)C)C1=O.

What is the InChIKey of 2,6-ditert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one?

The InChIKey is LQBPFGDPKQTGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO2/c1-20(2,3)14-7-12(8-15(18(14)25)21(4,5)6)11-24-13-9-16(22)19(26)17(23)10-13/h7-11H,1-6H3.

What are the key properties of 2,6-ditert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one?

2,6-ditert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 392.33 g/mol, XLogP of 5.67, 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]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 14508776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).