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

C32H35ClO5S — CID 6451482

IUPAC2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium perchlorate
SMILESCCCCCOc1ccc(-c2cc(-c3ccc(CC)cc3)[s+]c(-c3ccc(CC)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C32H35OS.ClHO4/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;2-1(3,4)5/h9-20,22-23H,4-8,21H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyZRJVUBAAWZFJRV-UHFFFAOYSA-M
MW567.15 g/mol
LogP4.97
Rot. Bonds10

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

2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium perchlorate (PubChem CID 6451482) has the molecular formula C32H35ClO5S and a molecular weight of 567.15 g/mol. Its IUPAC name is 2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium perchlorate.

Molecular Properties

Compound Name2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium perchlorate
PubChem CID6451482
Molecular FormulaC32H35ClO5S
Molecular Weight567.15 g/mol
Exact Mass566.19
IUPAC Name2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium perchlorate
SMILESCCCCCOc1ccc(-c2cc(-c3ccc(CC)cc3)[s+]c(-c3ccc(CC)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C32H35OS.ClHO4/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;2-1(3,4)5/h9-20,22-23H,4-8,21H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyZRJVUBAAWZFJRV-UHFFFAOYSA-M
XLogP4.97
TPSA101.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.15
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 perchlorate?
The IUPAC name of 2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium perchlorate (CID 6451482) is 2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium perchlorate.
What is the SMILES notation for 2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium perchlorate?
The canonical SMILES for 2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium perchlorate is CCCCCOc1ccc(-c2cc(-c3ccc(CC)cc3)[s+]c(-c3ccc(CC)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium perchlorate?
The InChIKey is ZRJVUBAAWZFJRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H35OS.ClHO4/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;2-1(3,4)5/h9-20,22-23H,4-8,21H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium perchlorate?
2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium perchlorate has a molecular weight of 567.15 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium perchlorate is sourced from PubChem (CID 6451482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).