(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-oxocyclobutene-1-thiolate

C32H42O3S — CID 139245126

About (4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-oxocyclobutene-1-thiolate

(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-oxocyclobutene-1-thiolate (PubChem CID 139245126) has the molecular formula C32H42O3S and a molecular weight of 506.75 g/mol. Its IUPAC name is (4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-oxocyclobutene-1-thiolate.

Molecular Properties

• Compound Name: (4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-oxocyclobutene-1-thiolate
• PubChem CID: 139245126
• Molecular Formula: C32H42O3S
• Molecular Weight: 506.75 g/mol
• Exact Mass: 506.29
• IUPAC Name: (4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-oxocyclobutene-1-thiolate
• SMILES: CC(C)(C)C1=CC(=CC2=C([S-])/C(=C\c3cc(C(C)(C)C)[o+]c(C(C)(C)C)c3)C2=O)C=C(C(C)(C)C)O1
• InChI: InChI=1S/C32H42O3S/c1-29(2,3)23-15-19(16-24(34-23)30(4,5)6)13-21-27(33)22(28(21)36)14-20-17-25(31(7,8)9)35-26(18-20)32(10,11)12/h13-18H,1-12H3
• InChIKey: FJNKIXTYBQKLSH-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 37.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.75
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-oxocyclobutene-1-thiolate?

The IUPAC name of (4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-oxocyclobutene-1-thiolate (CID 139245126) is (4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-oxocyclobutene-1-thiolate.

What is the SMILES notation for (4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-oxocyclobutene-1-thiolate?

The canonical SMILES for (4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-oxocyclobutene-1-thiolate is CC(C)(C)C1=CC(=CC2=C([S-])/C(=C\c3cc(C(C)(C)C)[o+]c(C(C)(C)C)c3)C2=O)C=C(C(C)(C)C)O1.

What is the InChIKey of (4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-oxocyclobutene-1-thiolate?

The InChIKey is FJNKIXTYBQKLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O3S/c1-29(2,3)23-15-19(16-24(34-23)30(4,5)6)13-21-27(33)22(28(21)36)14-20-17-25(31(7,8)9)35-26(18-20)32(10,11)12/h13-18H,1-12H3.

What are the key properties of (4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-oxocyclobutene-1-thiolate?

(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-oxocyclobutene-1-thiolate has a molecular weight of 506.75 g/mol, XLogP of 8.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-oxocyclobutene-1-thiolate is sourced from PubChem (CID 139245126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).