1-(4-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole

C24H25NOS2 — CID 11338758

IUPAC1-(4-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole
SMILESCCCCCCOc1ccc(-n2c(-c3cccs3)ccc2-c2cccs2)cc1
InChIInChI=1S/C24H25NOS2/c1-2-3-4-5-16-26-20-12-10-19(11-13-20)25-21(23-8-6-17-27-23)14-15-22(25)24-9-7-18-28-24/h6-15,17-18H,2-5,16H2,1H3
InChIKeyPHODMJXMINMMSN-UHFFFAOYSA-N
MW407.60 g/mol
LogP7.89
Rot. Bonds9

About 1-(4-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole

1-(4-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole (PubChem CID 11338758) has the molecular formula C24H25NOS2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 1-(4-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole.

Molecular Properties

Compound Name1-(4-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole
PubChem CID11338758
Molecular FormulaC24H25NOS2
Molecular Weight407.60 g/mol
Exact Mass407.14
IUPAC Name1-(4-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole
SMILESCCCCCCOc1ccc(-n2c(-c3cccs3)ccc2-c2cccs2)cc1
InChIInChI=1S/C24H25NOS2/c1-2-3-4-5-16-26-20-12-10-19(11-13-20)25-21(23-8-6-17-27-23)14-15-22(25)24-9-7-18-28-24/h6-15,17-18H,2-5,16H2,1H3
InChIKeyPHODMJXMINMMSN-UHFFFAOYSA-N
XLogP7.89
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole?
The IUPAC name of 1-(4-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole (CID 11338758) is 1-(4-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole.
What is the SMILES notation for 1-(4-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole?
The canonical SMILES for 1-(4-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole is CCCCCCOc1ccc(-n2c(-c3cccs3)ccc2-c2cccs2)cc1.
What is the InChIKey of 1-(4-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole?
The InChIKey is PHODMJXMINMMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NOS2/c1-2-3-4-5-16-26-20-12-10-19(11-13-20)25-21(23-8-6-17-27-23)14-15-22(25)24-9-7-18-28-24/h6-15,17-18H,2-5,16H2,1H3.
What are the key properties of 1-(4-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole?
1-(4-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole has a molecular weight of 407.60 g/mol, XLogP of 7.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole is sourced from PubChem (CID 11338758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).