7-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-2,3-diphenylindolizin-1-one

C36H35NO2 — CID 57047212

IUPAC7-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-2,3-diphenylindolizin-1-one
SMILESCC(C)(C)C1=CC(=CC=C2C=CN3C(=C2)C(=O)C(c2ccccc2)=C3c2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C36H35NO2/c1-35(2,3)28-21-25(22-29(33(28)38)36(4,5)6)18-17-24-19-20-37-30(23-24)34(39)31(26-13-9-7-10-14-26)32(37)27-15-11-8-12-16-27/h7-23H,1-6H3
InChIKeyCASPIIBCIGFKAP-UHFFFAOYSA-N
MW513.68 g/mol
LogP8.23
Rot. Bonds3

About 7-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-2,3-diphenylindolizin-1-one

7-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-2,3-diphenylindolizin-1-one (PubChem CID 57047212) has the molecular formula C36H35NO2 and a molecular weight of 513.68 g/mol. Its IUPAC name is 7-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-2,3-diphenylindolizin-1-one.

Molecular Properties

Compound Name7-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-2,3-diphenylindolizin-1-one
PubChem CID57047212
Molecular FormulaC36H35NO2
Molecular Weight513.68 g/mol
Exact Mass513.27
IUPAC Name7-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-2,3-diphenylindolizin-1-one
SMILESCC(C)(C)C1=CC(=CC=C2C=CN3C(=C2)C(=O)C(c2ccccc2)=C3c2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C36H35NO2/c1-35(2,3)28-21-25(22-29(33(28)38)36(4,5)6)18-17-24-19-20-37-30(23-24)34(39)31(26-13-9-7-10-14-26)32(37)27-15-11-8-12-16-27/h7-23H,1-6H3
InChIKeyCASPIIBCIGFKAP-UHFFFAOYSA-N
XLogP8.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-2,3-diphenylindolizin-1-one?
The IUPAC name of 7-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-2,3-diphenylindolizin-1-one (CID 57047212) is 7-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-2,3-diphenylindolizin-1-one.
What is the SMILES notation for 7-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-2,3-diphenylindolizin-1-one?
The canonical SMILES for 7-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-2,3-diphenylindolizin-1-one is CC(C)(C)C1=CC(=CC=C2C=CN3C(=C2)C(=O)C(c2ccccc2)=C3c2ccccc2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 7-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-2,3-diphenylindolizin-1-one?
The InChIKey is CASPIIBCIGFKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35NO2/c1-35(2,3)28-21-25(22-29(33(28)38)36(4,5)6)18-17-24-19-20-37-30(23-24)34(39)31(26-13-9-7-10-14-26)32(37)27-15-11-8-12-16-27/h7-23H,1-6H3.
What are the key properties of 7-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-2,3-diphenylindolizin-1-one?
7-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-2,3-diphenylindolizin-1-one has a molecular weight of 513.68 g/mol, XLogP of 8.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-2,3-diphenylindolizin-1-one is sourced from PubChem (CID 57047212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).