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

C24H25NOS2 — CID 22111929

IUPAC1-(2-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole
SMILESCCCCCCOc1ccccc1-n1c(-c2cccs2)ccc1-c1cccs1
InChIInChI=1S/C24H25NOS2/c1-2-3-4-7-16-26-22-11-6-5-10-19(22)25-20(23-12-8-17-27-23)14-15-21(25)24-13-9-18-28-24/h5-6,8-15,17-18H,2-4,7,16H2,1H3
InChIKeyAXKHDVRZTMSMGF-UHFFFAOYSA-N
MW407.60 g/mol
LogP7.89
Rot. Bonds9

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

1-(2-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole (PubChem CID 22111929) has the molecular formula C24H25NOS2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 1-(2-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole.

Molecular Properties

Compound Name1-(2-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole
PubChem CID22111929
Molecular FormulaC24H25NOS2
Molecular Weight407.60 g/mol
Exact Mass407.14
IUPAC Name1-(2-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole
SMILESCCCCCCOc1ccccc1-n1c(-c2cccs2)ccc1-c1cccs1
InChIInChI=1S/C24H25NOS2/c1-2-3-4-7-16-26-22-11-6-5-10-19(22)25-20(23-12-8-17-27-23)14-15-21(25)24-13-9-18-28-24/h5-6,8-15,17-18H,2-4,7,16H2,1H3
InChIKeyAXKHDVRZTMSMGF-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-(2-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole?
The IUPAC name of 1-(2-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole (CID 22111929) is 1-(2-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole.
What is the SMILES notation for 1-(2-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole?
The canonical SMILES for 1-(2-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole is CCCCCCOc1ccccc1-n1c(-c2cccs2)ccc1-c1cccs1.
What is the InChIKey of 1-(2-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole?
The InChIKey is AXKHDVRZTMSMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NOS2/c1-2-3-4-7-16-26-22-11-6-5-10-19(22)25-20(23-12-8-17-27-23)14-15-21(25)24-13-9-18-28-24/h5-6,8-15,17-18H,2-4,7,16H2,1H3.
What are the key properties of 1-(2-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole?
1-(2-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-(2-hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole is sourced from PubChem (CID 22111929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).