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

C31H45S2+ — CID 13007663

IUPAC2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium
SMILESCC(C)(C)C1=CC(=C/C=C/C=C/c2cc(C(C)(C)C)[s+]c(C(C)(C)C)c2)C=C(C(C)(C)C)S1
InChIInChI=1S/C31H45S2/c1-28(2,3)24-18-22(19-25(32-24)29(4,5)6)16-14-13-15-17-23-20-26(30(7,8)9)33-27(21-23)31(10,11)12/h13-21H,1-12H3/q+1
InChIKeyPDUYWAPPRCFRKU-UHFFFAOYSA-N
MW481.84 g/mol
LogP10.73
Rot. Bonds3

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

2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium (PubChem CID 13007663) has the molecular formula C31H45S2+ and a molecular weight of 481.84 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium
PubChem CID13007663
Molecular FormulaC31H45S2+
Molecular Weight481.84 g/mol
Exact Mass481.30
IUPAC Name2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium
SMILESCC(C)(C)C1=CC(=C/C=C/C=C/c2cc(C(C)(C)C)[s+]c(C(C)(C)C)c2)C=C(C(C)(C)C)S1
InChIInChI=1S/C31H45S2/c1-28(2,3)24-18-22(19-25(32-24)29(4,5)6)16-14-13-15-17-23-20-26(30(7,8)9)33-27(21-23)31(10,11)12/h13-21H,1-12H3/q+1
InChIKeyPDUYWAPPRCFRKU-UHFFFAOYSA-N
XLogP10.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.84
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium?
The IUPAC name of 2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium (CID 13007663) is 2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium.
What is the SMILES notation for 2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium?
The canonical SMILES for 2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium is CC(C)(C)C1=CC(=C/C=C/C=C/c2cc(C(C)(C)C)[s+]c(C(C)(C)C)c2)C=C(C(C)(C)C)S1.
What is the InChIKey of 2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium?
The InChIKey is PDUYWAPPRCFRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45S2/c1-28(2,3)24-18-22(19-25(32-24)29(4,5)6)16-14-13-15-17-23-20-26(30(7,8)9)33-27(21-23)31(10,11)12/h13-21H,1-12H3/q+1.
What are the key properties of 2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium?
2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium has a molecular weight of 481.84 g/mol, XLogP of 10.73, 3 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,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium is sourced from PubChem (CID 13007663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).