5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzo[f]quinoxalin-6-one

C26H26N2O2 — CID 98127562

IUPAC5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzo[f]quinoxalin-6-one
SMILESCC(C)(C)C1=CC(=C2C(=O)c3ccccc3-c3nccnc32)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C26H26N2O2/c1-25(2,3)18-13-15(14-19(24(18)30)26(4,5)6)20-22-21(27-11-12-28-22)16-9-7-8-10-17(16)23(20)29/h7-14H,1-6H3
InChIKeyWHBXNIZMKANYLQ-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.62
Rot. Bonds

About 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzo[f]quinoxalin-6-one

5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzo[f]quinoxalin-6-one (PubChem CID 98127562) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzo[f]quinoxalin-6-one.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzo[f]quinoxalin-6-one
PubChem CID98127562
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzo[f]quinoxalin-6-one
SMILESCC(C)(C)C1=CC(=C2C(=O)c3ccccc3-c3nccnc32)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C26H26N2O2/c1-25(2,3)18-13-15(14-19(24(18)30)26(4,5)6)20-22-21(27-11-12-28-22)16-9-7-8-10-17(16)23(20)29/h7-14H,1-6H3
InChIKeyWHBXNIZMKANYLQ-UHFFFAOYSA-N
XLogP5.62
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzo[f]quinoxalin-6-one with MolForge

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Related Compounds

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3,5-ditert-butyl-2-phenylcyclohexa-2,5-diene-1,4-dione
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2,6-ditert-butyl-4-[(5Z)-5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1-methylpyrrol-2-ylidene]-1-methylpyrrol-2-ylidene]cyclohexa-2,5-dien-1-one
CID 177403692
5-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylpyrazol-3-one
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2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3,7,8-tetrakis(4-methylphenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyclohexa-2,5-dien-1-one
CID 132966147
2,6-ditert-butyl-4-[3-[4-(dimethylamino)phenyl]inden-1-ylidene]cyclohexa-2,5-dien-1-one
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anthracene-9,10-dione;carbanide;ethane;yttrium
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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzo[f]quinoxalin-6-one?
The IUPAC name of 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzo[f]quinoxalin-6-one (CID 98127562) is 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzo[f]quinoxalin-6-one.
What is the SMILES notation for 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzo[f]quinoxalin-6-one?
The canonical SMILES for 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzo[f]quinoxalin-6-one is CC(C)(C)C1=CC(=C2C(=O)c3ccccc3-c3nccnc32)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzo[f]quinoxalin-6-one?
The InChIKey is WHBXNIZMKANYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-25(2,3)18-13-15(14-19(24(18)30)26(4,5)6)20-22-21(27-11-12-28-22)16-9-7-8-10-17(16)23(20)29/h7-14H,1-6H3.
What are the key properties of 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzo[f]quinoxalin-6-one?
5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzo[f]quinoxalin-6-one has a molecular weight of 398.51 g/mol, XLogP of 5.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzo[f]quinoxalin-6-one is sourced from PubChem (CID 98127562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).