2,4-ditert-butyl-6-tert-butyliminocyclohexa-2,4-dien-1-one

C36H58N2O2 — CID 139117063

IUPAC2,4-ditert-butyl-6-tert-butyliminocyclohexa-2,4-dien-1-one
SMILESCC(C)(C)/N=C1\C=C(C(C)(C)C)C=C(C(C)(C)C)C1=O.CC(C)(C)/N=C1\C=C(C(C)(C)C)C=C(C(C)(C)C)C1=O
InChIInChI=1S/2C18H29NO/c2*1-16(2,3)12-10-13(17(4,5)6)15(20)14(11-12)19-18(7,8)9/h2*10-11H,1-9H3/b2*19-14+
InChIKeyQSMSCDDQGGBUJK-LJFYYWHBSA-N
MW550.87 g/mol
LogP9.51
Rot. Bonds

About 2,4-ditert-butyl-6-tert-butyliminocyclohexa-2,4-dien-1-one

2,4-ditert-butyl-6-tert-butyliminocyclohexa-2,4-dien-1-one (PubChem CID 139117063) has the molecular formula C36H58N2O2 and a molecular weight of 550.87 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-tert-butyliminocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,4-ditert-butyl-6-tert-butyliminocyclohexa-2,4-dien-1-one
PubChem CID139117063
Molecular FormulaC36H58N2O2
Molecular Weight550.87 g/mol
Exact Mass550.45
IUPAC Name2,4-ditert-butyl-6-tert-butyliminocyclohexa-2,4-dien-1-one
SMILESCC(C)(C)/N=C1\C=C(C(C)(C)C)C=C(C(C)(C)C)C1=O.CC(C)(C)/N=C1\C=C(C(C)(C)C)C=C(C(C)(C)C)C1=O
InChIInChI=1S/2C18H29NO/c2*1-16(2,3)12-10-13(17(4,5)6)15(20)14(11-12)19-18(7,8)9/h2*10-11H,1-9H3/b2*19-14+
InChIKeyQSMSCDDQGGBUJK-LJFYYWHBSA-N
XLogP9.51
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.87
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[Bis[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 14416041
1-(2-tert-butyl-3H-quinoxalin-3-id-6-yl)-3,3-dimethylbutan-1-one;rubidium(1+)
CID 57560160
1-(3-tert-butyl-2H-quinoxalin-2-id-6-yl)-3,3-dimethylbutan-1-one;rubidium(1+)
CID 57560175
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
2,4-Ditert-butyl-6-tert-butyliminocyclohexa-2,4-dien-1-one
CID 101862857
2,4-ditert-butyl-6-[(E)-2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]ethenyl]iminocyclohexa-2,4-dien-1-one
CID 102488199

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-tert-butyliminocyclohexa-2,4-dien-1-one?
The IUPAC name of 2,4-ditert-butyl-6-tert-butyliminocyclohexa-2,4-dien-1-one (CID 139117063) is 2,4-ditert-butyl-6-tert-butyliminocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,4-ditert-butyl-6-tert-butyliminocyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,4-ditert-butyl-6-tert-butyliminocyclohexa-2,4-dien-1-one is CC(C)(C)/N=C1\C=C(C(C)(C)C)C=C(C(C)(C)C)C1=O.CC(C)(C)/N=C1\C=C(C(C)(C)C)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,4-ditert-butyl-6-tert-butyliminocyclohexa-2,4-dien-1-one?
The InChIKey is QSMSCDDQGGBUJK-LJFYYWHBSA-N. The full InChI is InChI=1S/2C18H29NO/c2*1-16(2,3)12-10-13(17(4,5)6)15(20)14(11-12)19-18(7,8)9/h2*10-11H,1-9H3/b2*19-14+.
What are the key properties of 2,4-ditert-butyl-6-tert-butyliminocyclohexa-2,4-dien-1-one?
2,4-ditert-butyl-6-tert-butyliminocyclohexa-2,4-dien-1-one has a molecular weight of 550.87 g/mol, XLogP of 9.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-tert-butyliminocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 139117063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).