4-[[2,6-bis(3,3-dimethylbutyl)thiopyrylium-4-yl]methylidene]-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate

C38H54O2S2 — CID 140765625

About 4-[[2,6-bis(3,3-dimethylbutyl)thiopyrylium-4-yl]methylidene]-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate

4-[[2,6-bis(3,3-dimethylbutyl)thiopyrylium-4-yl]methylidene]-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate (PubChem CID 140765625) has the molecular formula C38H54O2S2 and a molecular weight of 606.98 g/mol. Its IUPAC name is 4-[[2,6-bis(3,3-dimethylbutyl)thiopyrylium-4-yl]methylidene]-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: 4-[[2,6-bis(3,3-dimethylbutyl)thiopyrylium-4-yl]methylidene]-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate
• PubChem CID: 140765625
• Molecular Formula: C38H54O2S2
• Molecular Weight: 606.98 g/mol
• Exact Mass: 606.36
• IUPAC Name: 4-[[2,6-bis(3,3-dimethylbutyl)thiopyrylium-4-yl]methylidene]-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate
• SMILES: CC(C)CCC1=CC(=CC2=C([O-])C(=Cc3cc(CCC(C)(C)C)[s+]c(CCC(C)(C)C)c3)C2=O)C=C(CCC(C)C)S1
• InChI: InChI=1S/C38H54O2S2/c1-25(2)11-13-29-19-27(20-30(41-29)14-12-26(3)4)23-33-35(39)34(36(33)40)24-28-21-31(15-17-37(5,6)7)42-32(22-28)16-18-38(8,9)10/h19-26H,11-18H2,1-10H3
• InChIKey: PLQNAZGJFXFCHA-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 40.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.98
LogP ≤ 5	10.88
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-bis(3,3-dimethylbutyl)thiopyrylium-4-yl]methylidene]-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate?

The IUPAC name of 4-[[2,6-bis(3,3-dimethylbutyl)thiopyrylium-4-yl]methylidene]-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate (CID 140765625) is 4-[[2,6-bis(3,3-dimethylbutyl)thiopyrylium-4-yl]methylidene]-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate.

What is the SMILES notation for 4-[[2,6-bis(3,3-dimethylbutyl)thiopyrylium-4-yl]methylidene]-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate?

The canonical SMILES for 4-[[2,6-bis(3,3-dimethylbutyl)thiopyrylium-4-yl]methylidene]-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate is CC(C)CCC1=CC(=CC2=C([O-])C(=Cc3cc(CCC(C)(C)C)[s+]c(CCC(C)(C)C)c3)C2=O)C=C(CCC(C)C)S1.

What is the InChIKey of 4-[[2,6-bis(3,3-dimethylbutyl)thiopyrylium-4-yl]methylidene]-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate?

The InChIKey is PLQNAZGJFXFCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O2S2/c1-25(2)11-13-29-19-27(20-30(41-29)14-12-26(3)4)23-33-35(39)34(36(33)40)24-28-21-31(15-17-37(5,6)7)42-32(22-28)16-18-38(8,9)10/h19-26H,11-18H2,1-10H3.

What are the key properties of 4-[[2,6-bis(3,3-dimethylbutyl)thiopyrylium-4-yl]methylidene]-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate?

4-[[2,6-bis(3,3-dimethylbutyl)thiopyrylium-4-yl]methylidene]-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate has a molecular weight of 606.98 g/mol, XLogP of 10.88, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,6-bis(3,3-dimethylbutyl)thiopyrylium-4-yl]methylidene]-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 140765625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).