2,6-ditert-butyl-4-phenyliminocyclohexa-2,5-dien-1-one

C20H25NO — CID 626456

IUPAC2,6-ditert-butyl-4-phenyliminocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=Nc2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C20H25NO/c1-19(2,3)16-12-15(21-14-10-8-7-9-11-14)13-17(18(16)22)20(4,5)6/h7-13H,1-6H3
InChIKeyCXVKVRZNTQUYKW-UHFFFAOYSA-N
MW295.43 g/mol
LogP5.29
Rot. Bonds1

About 2,6-ditert-butyl-4-phenyliminocyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-phenyliminocyclohexa-2,5-dien-1-one (PubChem CID 626456) has the molecular formula C20H25NO and a molecular weight of 295.43 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-phenyliminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-phenyliminocyclohexa-2,5-dien-1-one
PubChem CID626456
Molecular FormulaC20H25NO
Molecular Weight295.43 g/mol
Exact Mass295.19
IUPAC Name2,6-ditert-butyl-4-phenyliminocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=Nc2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C20H25NO/c1-19(2,3)16-12-15(21-14-10-8-7-9-11-14)13-17(18(16)22)20(4,5)6/h7-13H,1-6H3
InChIKeyCXVKVRZNTQUYKW-UHFFFAOYSA-N
XLogP5.29
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.43
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-phenyliminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-phenyliminocyclohexa-2,5-dien-1-one (CID 626456) is 2,6-ditert-butyl-4-phenyliminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-phenyliminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-phenyliminocyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=Nc2ccccc2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-phenyliminocyclohexa-2,5-dien-1-one?
The InChIKey is CXVKVRZNTQUYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO/c1-19(2,3)16-12-15(21-14-10-8-7-9-11-14)13-17(18(16)22)20(4,5)6/h7-13H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-phenyliminocyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-phenyliminocyclohexa-2,5-dien-1-one has a molecular weight of 295.43 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-phenyliminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 626456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).