2,6-ditert-butyl-4-[(1E,3Z)-5-(2,6-ditert-butylthiopyran-4-ylidene)-3-ethylpenta-1,3-dienyl]thiopyrylium

C33H49S2+ — CID 20575500

About 2,6-ditert-butyl-4-[(1E,3Z)-5-(2,6-ditert-butylthiopyran-4-ylidene)-3-ethylpenta-1,3-dienyl]thiopyrylium

2,6-ditert-butyl-4-[(1E,3Z)-5-(2,6-ditert-butylthiopyran-4-ylidene)-3-ethylpenta-1,3-dienyl]thiopyrylium (PubChem CID 20575500) has the molecular formula C33H49S2+ and a molecular weight of 509.89 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(1E,3Z)-5-(2,6-ditert-butylthiopyran-4-ylidene)-3-ethylpenta-1,3-dienyl]thiopyrylium.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[(1E,3Z)-5-(2,6-ditert-butylthiopyran-4-ylidene)-3-ethylpenta-1,3-dienyl]thiopyrylium
• PubChem CID: 20575500
• Molecular Formula: C33H49S2+
• Molecular Weight: 509.89 g/mol
• Exact Mass: 509.33
• IUPAC Name: 2,6-ditert-butyl-4-[(1E,3Z)-5-(2,6-ditert-butylthiopyran-4-ylidene)-3-ethylpenta-1,3-dienyl]thiopyrylium
• SMILES: CCC(=C/C=C1C=C(C(C)(C)C)SC(C(C)(C)C)=C1)/C=C/c1cc(C(C)(C)C)[s+]c(C(C)(C)C)c1
• InChI: InChI=1S/C33H49S2/c1-14-23(15-17-24-19-26(30(2,3)4)34-27(20-24)31(5,6)7)16-18-25-21-28(32(8,9)10)35-29(22-25)33(11,12)13/h15-22H,14H2,1-13H3/q+1
• InChIKey: XRHHLNGPKXVXBQ-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.89
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(1E,3Z)-5-(2,6-ditert-butylthiopyran-4-ylidene)-3-ethylpenta-1,3-dienyl]thiopyrylium?

The IUPAC name of 2,6-ditert-butyl-4-[(1E,3Z)-5-(2,6-ditert-butylthiopyran-4-ylidene)-3-ethylpenta-1,3-dienyl]thiopyrylium (CID 20575500) is 2,6-ditert-butyl-4-[(1E,3Z)-5-(2,6-ditert-butylthiopyran-4-ylidene)-3-ethylpenta-1,3-dienyl]thiopyrylium.

What is the SMILES notation for 2,6-ditert-butyl-4-[(1E,3Z)-5-(2,6-ditert-butylthiopyran-4-ylidene)-3-ethylpenta-1,3-dienyl]thiopyrylium?

The canonical SMILES for 2,6-ditert-butyl-4-[(1E,3Z)-5-(2,6-ditert-butylthiopyran-4-ylidene)-3-ethylpenta-1,3-dienyl]thiopyrylium is CCC(=C/C=C1C=C(C(C)(C)C)SC(C(C)(C)C)=C1)/C=C/c1cc(C(C)(C)C)[s+]c(C(C)(C)C)c1.

What is the InChIKey of 2,6-ditert-butyl-4-[(1E,3Z)-5-(2,6-ditert-butylthiopyran-4-ylidene)-3-ethylpenta-1,3-dienyl]thiopyrylium?

The InChIKey is XRHHLNGPKXVXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49S2/c1-14-23(15-17-24-19-26(30(2,3)4)34-27(20-24)31(5,6)7)16-18-25-21-28(32(8,9)10)35-29(22-25)33(11,12)13/h15-22H,14H2,1-13H3/q+1.

What are the key properties of 2,6-ditert-butyl-4-[(1E,3Z)-5-(2,6-ditert-butylthiopyran-4-ylidene)-3-ethylpenta-1,3-dienyl]thiopyrylium?

2,6-ditert-butyl-4-[(1E,3Z)-5-(2,6-ditert-butylthiopyran-4-ylidene)-3-ethylpenta-1,3-dienyl]thiopyrylium has a molecular weight of 509.89 g/mol, XLogP of 11.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[(1E,3Z)-5-(2,6-ditert-butylthiopyran-4-ylidene)-3-ethylpenta-1,3-dienyl]thiopyrylium is sourced from PubChem (CID 20575500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).