2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium

C32H35OS+ — CID 6451483

IUPAC2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium
SMILESCCCCCOc1ccc(-c2cc(-c3ccc(CC)cc3)[s+]c(-c3ccc(CC)cc3)c2)cc1
InChIInChI=1S/C32H35OS/c1-4-7-8-21-33-30-19-17-26(18-20-30)29-22-31(27-13-9-24(5-2)10-14-27)34-32(23-29)28-15-11-25(6-3)12-16-28/h9-20,22-23H,4-8,21H2,1-3H3/q+1
InChIKeyQXEDEEFQCULPDY-UHFFFAOYSA-N
MW467.70 g/mol
LogP9.72
Rot. Bonds10

About 2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium

2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium (PubChem CID 6451483) has the molecular formula C32H35OS+ and a molecular weight of 467.70 g/mol. Its IUPAC name is 2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium.

Molecular Properties

Compound Name2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium
PubChem CID6451483
Molecular FormulaC32H35OS+
Molecular Weight467.70 g/mol
Exact Mass467.24
IUPAC Name2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium
SMILESCCCCCOc1ccc(-c2cc(-c3ccc(CC)cc3)[s+]c(-c3ccc(CC)cc3)c2)cc1
InChIInChI=1S/C32H35OS/c1-4-7-8-21-33-30-19-17-26(18-20-30)29-22-31(27-13-9-24(5-2)10-14-27)34-32(23-29)28-15-11-25(6-3)12-16-28/h9-20,22-23H,4-8,21H2,1-3H3/q+1
InChIKeyQXEDEEFQCULPDY-UHFFFAOYSA-N
XLogP9.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.70
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium?
The IUPAC name of 2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium (CID 6451483) is 2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium.
What is the SMILES notation for 2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium?
The canonical SMILES for 2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium is CCCCCOc1ccc(-c2cc(-c3ccc(CC)cc3)[s+]c(-c3ccc(CC)cc3)c2)cc1.
What is the InChIKey of 2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium?
The InChIKey is QXEDEEFQCULPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35OS/c1-4-7-8-21-33-30-19-17-26(18-20-30)29-22-31(27-13-9-24(5-2)10-14-27)34-32(23-29)28-15-11-25(6-3)12-16-28/h9-20,22-23H,4-8,21H2,1-3H3/q+1.
What are the key properties of 2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium?
2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium has a molecular weight of 467.70 g/mol, XLogP of 9.72, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium is sourced from PubChem (CID 6451483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).