2,3-bis(4-tert-butylphenyl)cyclohexa-2,5-diene-1,4-dione

C26H28O2 — CID 150929561

IUPAC2,3-bis(4-tert-butylphenyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)c1ccc(C2=C(c3ccc(C(C)(C)C)cc3)C(=O)C=CC2=O)cc1
InChIInChI=1S/C26H28O2/c1-25(2,3)19-11-7-17(8-12-19)23-21(27)15-16-22(28)24(23)18-9-13-20(14-10-18)26(4,5)6/h7-16H,1-6H3
InChIKeyLFSUJHPZYHKMMZ-UHFFFAOYSA-N
MW372.51 g/mol
LogP5.90
Rot. Bonds2

About 2,3-bis(4-tert-butylphenyl)cyclohexa-2,5-diene-1,4-dione

2,3-bis(4-tert-butylphenyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 150929561) has the molecular formula C26H28O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2,3-bis(4-tert-butylphenyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-bis(4-tert-butylphenyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID150929561
Molecular FormulaC26H28O2
Molecular Weight372.51 g/mol
Exact Mass372.21
IUPAC Name2,3-bis(4-tert-butylphenyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)c1ccc(C2=C(c3ccc(C(C)(C)C)cc3)C(=O)C=CC2=O)cc1
InChIInChI=1S/C26H28O2/c1-25(2,3)19-11-7-17(8-12-19)23-21(27)15-16-22(28)24(23)18-9-13-20(14-10-18)26(4,5)6/h7-16H,1-6H3
InChIKeyLFSUJHPZYHKMMZ-UHFFFAOYSA-N
XLogP5.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.90
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

CID 142053160
CID 142053160
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CID 177031342
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1,4-ditert-butylbenzene;bis(2,2-dimethylpropane);ethane
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CID 163240916
1-tert-butyl-4-(4-nitrosophenyl)benzene
CID 3025980
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
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CID 159922072
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CID 135067467

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-tert-butylphenyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-bis(4-tert-butylphenyl)cyclohexa-2,5-diene-1,4-dione (CID 150929561) is 2,3-bis(4-tert-butylphenyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-bis(4-tert-butylphenyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-bis(4-tert-butylphenyl)cyclohexa-2,5-diene-1,4-dione is CC(C)(C)c1ccc(C2=C(c3ccc(C(C)(C)C)cc3)C(=O)C=CC2=O)cc1.
What is the InChIKey of 2,3-bis(4-tert-butylphenyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is LFSUJHPZYHKMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O2/c1-25(2,3)19-11-7-17(8-12-19)23-21(27)15-16-22(28)24(23)18-9-13-20(14-10-18)26(4,5)6/h7-16H,1-6H3.
What are the key properties of 2,3-bis(4-tert-butylphenyl)cyclohexa-2,5-diene-1,4-dione?
2,3-bis(4-tert-butylphenyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 372.51 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-tert-butylphenyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 150929561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).