2-[(2-tert-butyl-6-pyridin-2-ylpyran-4-ylidene)methyl]-4-[(3,5-ditert-butylphenyl)methylidene]-3-oxocyclobuten-1-olate

C34H38NO3- — CID 59776191

About 2-[(2-tert-butyl-6-pyridin-2-ylpyran-4-ylidene)methyl]-4-[(3,5-ditert-butylphenyl)methylidene]-3-oxocyclobuten-1-olate

2-[(2-tert-butyl-6-pyridin-2-ylpyran-4-ylidene)methyl]-4-[(3,5-ditert-butylphenyl)methylidene]-3-oxocyclobuten-1-olate (PubChem CID 59776191) has the molecular formula C34H38NO3- and a molecular weight of 508.68 g/mol. Its IUPAC name is 2-[(2-tert-butyl-6-pyridin-2-ylpyran-4-ylidene)methyl]-4-[(3,5-ditert-butylphenyl)methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: 2-[(2-tert-butyl-6-pyridin-2-ylpyran-4-ylidene)methyl]-4-[(3,5-ditert-butylphenyl)methylidene]-3-oxocyclobuten-1-olate
• PubChem CID: 59776191
• Molecular Formula: C34H38NO3-
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.29
• IUPAC Name: 2-[(2-tert-butyl-6-pyridin-2-ylpyran-4-ylidene)methyl]-4-[(3,5-ditert-butylphenyl)methylidene]-3-oxocyclobuten-1-olate
• SMILES: CC(C)(C)C1=CC(=CC2=C([O-])C(=Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)C2=O)C=C(c2ccccn2)O1
• InChI: InChI=1S/C34H39NO3/c1-32(2,3)23-14-21(15-24(20-23)33(4,5)6)16-25-30(36)26(31(25)37)17-22-18-28(27-12-10-11-13-35-27)38-29(19-22)34(7,8)9/h10-20,36H,1-9H3/p-1
• InChIKey: LMWWJXOPMNOBGS-UHFFFAOYSA-M
• XLogP: 7.18
• TPSA: 62.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-6-pyridin-2-ylpyran-4-ylidene)methyl]-4-[(3,5-ditert-butylphenyl)methylidene]-3-oxocyclobuten-1-olate?

The IUPAC name of 2-[(2-tert-butyl-6-pyridin-2-ylpyran-4-ylidene)methyl]-4-[(3,5-ditert-butylphenyl)methylidene]-3-oxocyclobuten-1-olate (CID 59776191) is 2-[(2-tert-butyl-6-pyridin-2-ylpyran-4-ylidene)methyl]-4-[(3,5-ditert-butylphenyl)methylidene]-3-oxocyclobuten-1-olate.

What is the SMILES notation for 2-[(2-tert-butyl-6-pyridin-2-ylpyran-4-ylidene)methyl]-4-[(3,5-ditert-butylphenyl)methylidene]-3-oxocyclobuten-1-olate?

The canonical SMILES for 2-[(2-tert-butyl-6-pyridin-2-ylpyran-4-ylidene)methyl]-4-[(3,5-ditert-butylphenyl)methylidene]-3-oxocyclobuten-1-olate is CC(C)(C)C1=CC(=CC2=C([O-])C(=Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)C2=O)C=C(c2ccccn2)O1.

What is the InChIKey of 2-[(2-tert-butyl-6-pyridin-2-ylpyran-4-ylidene)methyl]-4-[(3,5-ditert-butylphenyl)methylidene]-3-oxocyclobuten-1-olate?

The InChIKey is LMWWJXOPMNOBGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H39NO3/c1-32(2,3)23-14-21(15-24(20-23)33(4,5)6)16-25-30(36)26(31(25)37)17-22-18-28(27-12-10-11-13-35-27)38-29(19-22)34(7,8)9/h10-20,36H,1-9H3/p-1.

What are the key properties of 2-[(2-tert-butyl-6-pyridin-2-ylpyran-4-ylidene)methyl]-4-[(3,5-ditert-butylphenyl)methylidene]-3-oxocyclobuten-1-olate?

2-[(2-tert-butyl-6-pyridin-2-ylpyran-4-ylidene)methyl]-4-[(3,5-ditert-butylphenyl)methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 508.68 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-tert-butyl-6-pyridin-2-ylpyran-4-ylidene)methyl]-4-[(3,5-ditert-butylphenyl)methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 59776191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).