2,4,6-tris(4-butoxyphenyl)thiopyrylium

C35H41O3S+ — CID 139768899

IUPAC2,4,6-tris(4-butoxyphenyl)thiopyrylium
SMILESCCCCOc1ccc(-c2cc(-c3ccc(OCCCC)cc3)[s+]c(-c3ccc(OCCCC)cc3)c2)cc1
InChIInChI=1S/C35H41O3S/c1-4-7-22-36-31-16-10-27(11-17-31)30-25-34(28-12-18-32(19-13-28)37-23-8-5-2)39-35(26-30)29-14-20-33(21-15-29)38-24-9-6-3/h10-21,25-26H,4-9,22-24H2,1-3H3/q+1
InChIKeyALLBXRWAEYOGCB-UHFFFAOYSA-N
MW541.78 g/mol
LogP10.57
Rot. Bonds15

About 2,4,6-tris(4-butoxyphenyl)thiopyrylium

2,4,6-tris(4-butoxyphenyl)thiopyrylium (PubChem CID 139768899) has the molecular formula C35H41O3S+ and a molecular weight of 541.78 g/mol. Its IUPAC name is 2,4,6-tris(4-butoxyphenyl)thiopyrylium.

Molecular Properties

Compound Name2,4,6-tris(4-butoxyphenyl)thiopyrylium
PubChem CID139768899
Molecular FormulaC35H41O3S+
Molecular Weight541.78 g/mol
Exact Mass541.28
IUPAC Name2,4,6-tris(4-butoxyphenyl)thiopyrylium
SMILESCCCCOc1ccc(-c2cc(-c3ccc(OCCCC)cc3)[s+]c(-c3ccc(OCCCC)cc3)c2)cc1
InChIInChI=1S/C35H41O3S/c1-4-7-22-36-31-16-10-27(11-17-31)30-25-34(28-12-18-32(19-13-28)37-23-8-5-2)39-35(26-30)29-14-20-33(21-15-29)38-24-9-6-3/h10-21,25-26H,4-9,22-24H2,1-3H3/q+1
InChIKeyALLBXRWAEYOGCB-UHFFFAOYSA-N
XLogP10.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.78
LogP ≤ 510.57
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

2,6-bis(4-butoxyphenyl)-4-(4-methoxyphenyl)thiopyrylium
CID 159437746
bis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium);fluoro(dioxido)borane
CID 88713731
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-pentoxy-4-phenylbenzene
CID 7021155
2-[4-[4-[3,5-bis[4-[4-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxybutoxy]phenyl]phenyl]phenoxy]butoxy]-3,6,7,10,11-pentahexoxytriphenylene
CID 122385356
1,4-dipentoxybenzene
CID 18314717
1-butoxy-4-[4-(chloromethyl)phenyl]benzene
CID 71424313
[4-(4-butoxyphenyl)phenyl]methanamine
CID 43366436
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(4-butoxyphenyl)thiopyrylium?
The IUPAC name of 2,4,6-tris(4-butoxyphenyl)thiopyrylium (CID 139768899) is 2,4,6-tris(4-butoxyphenyl)thiopyrylium.
What is the SMILES notation for 2,4,6-tris(4-butoxyphenyl)thiopyrylium?
The canonical SMILES for 2,4,6-tris(4-butoxyphenyl)thiopyrylium is CCCCOc1ccc(-c2cc(-c3ccc(OCCCC)cc3)[s+]c(-c3ccc(OCCCC)cc3)c2)cc1.
What is the InChIKey of 2,4,6-tris(4-butoxyphenyl)thiopyrylium?
The InChIKey is ALLBXRWAEYOGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41O3S/c1-4-7-22-36-31-16-10-27(11-17-31)30-25-34(28-12-18-32(19-13-28)37-23-8-5-2)39-35(26-30)29-14-20-33(21-15-29)38-24-9-6-3/h10-21,25-26H,4-9,22-24H2,1-3H3/q+1.
What are the key properties of 2,4,6-tris(4-butoxyphenyl)thiopyrylium?
2,4,6-tris(4-butoxyphenyl)thiopyrylium has a molecular weight of 541.78 g/mol, XLogP of 10.57, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(4-butoxyphenyl)thiopyrylium is sourced from PubChem (CID 139768899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).