2,6-bis(4-butoxyphenyl)-4-(4-methoxyphenyl)thiopyrylium

C32H35O3S+ — CID 159437746

IUPAC2,6-bis(4-butoxyphenyl)-4-(4-methoxyphenyl)thiopyrylium
SMILESCCCCOc1ccc(-c2cc(-c3ccc(OC)cc3)cc(-c3ccc(OCCCC)cc3)[s+]2)cc1
InChIInChI=1S/C32H35O3S/c1-4-6-20-34-29-16-10-25(11-17-29)31-22-27(24-8-14-28(33-3)15-9-24)23-32(36-31)26-12-18-30(19-13-26)35-21-7-5-2/h8-19,22-23H,4-7,20-21H2,1-3H3/q+1
InChIKeyLRUCZPKIWUPEOT-UHFFFAOYSA-N
MW499.70 g/mol
LogP9.40
Rot. Bonds12

About 2,6-bis(4-butoxyphenyl)-4-(4-methoxyphenyl)thiopyrylium

2,6-bis(4-butoxyphenyl)-4-(4-methoxyphenyl)thiopyrylium (PubChem CID 159437746) has the molecular formula C32H35O3S+ and a molecular weight of 499.70 g/mol. Its IUPAC name is 2,6-bis(4-butoxyphenyl)-4-(4-methoxyphenyl)thiopyrylium.

Molecular Properties

Compound Name2,6-bis(4-butoxyphenyl)-4-(4-methoxyphenyl)thiopyrylium
PubChem CID159437746
Molecular FormulaC32H35O3S+
Molecular Weight499.70 g/mol
Exact Mass499.23
IUPAC Name2,6-bis(4-butoxyphenyl)-4-(4-methoxyphenyl)thiopyrylium
SMILESCCCCOc1ccc(-c2cc(-c3ccc(OC)cc3)cc(-c3ccc(OCCCC)cc3)[s+]2)cc1
InChIInChI=1S/C32H35O3S/c1-4-6-20-34-29-16-10-25(11-17-29)31-22-27(24-8-14-28(33-3)15-9-24)23-32(36-31)26-12-18-30(19-13-26)35-21-7-5-2/h8-19,22-23H,4-7,20-21H2,1-3H3/q+1
InChIKeyLRUCZPKIWUPEOT-UHFFFAOYSA-N
XLogP9.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

2,4,6-tris(4-butoxyphenyl)thiopyrylium
CID 139768899
bis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium);fluoro(dioxido)borane
CID 88713731
fluoro(dioxido)borane;bis(2,4,6-tris(4-methoxyphenyl)thiopyrylium)
CID 88633476
1-methoxy-4-tetradecoxybenzene
CID 91712423
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-butoxy-4-[(4-methoxyphenyl)methyl]benzene
CID 145063136
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate
CID 101477557
4-(4-butoxyphenyl)-2,6-dipyridin-4-ylpyridine
CID 139195352
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
1-pentoxy-4-phenylbenzene
CID 7021155

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-butoxyphenyl)-4-(4-methoxyphenyl)thiopyrylium?
The IUPAC name of 2,6-bis(4-butoxyphenyl)-4-(4-methoxyphenyl)thiopyrylium (CID 159437746) is 2,6-bis(4-butoxyphenyl)-4-(4-methoxyphenyl)thiopyrylium.
What is the SMILES notation for 2,6-bis(4-butoxyphenyl)-4-(4-methoxyphenyl)thiopyrylium?
The canonical SMILES for 2,6-bis(4-butoxyphenyl)-4-(4-methoxyphenyl)thiopyrylium is CCCCOc1ccc(-c2cc(-c3ccc(OC)cc3)cc(-c3ccc(OCCCC)cc3)[s+]2)cc1.
What is the InChIKey of 2,6-bis(4-butoxyphenyl)-4-(4-methoxyphenyl)thiopyrylium?
The InChIKey is LRUCZPKIWUPEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35O3S/c1-4-6-20-34-29-16-10-25(11-17-29)31-22-27(24-8-14-28(33-3)15-9-24)23-32(36-31)26-12-18-30(19-13-26)35-21-7-5-2/h8-19,22-23H,4-7,20-21H2,1-3H3/q+1.
What are the key properties of 2,6-bis(4-butoxyphenyl)-4-(4-methoxyphenyl)thiopyrylium?
2,6-bis(4-butoxyphenyl)-4-(4-methoxyphenyl)thiopyrylium has a molecular weight of 499.70 g/mol, XLogP of 9.40, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-butoxyphenyl)-4-(4-methoxyphenyl)thiopyrylium is sourced from PubChem (CID 159437746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).