1-(4-hexan-3-yloxyphenyl)-2,5-dithiophen-2-ylpyrrole

C24H25NOS2 — CID 70100436

IUPAC1-(4-hexan-3-yloxyphenyl)-2,5-dithiophen-2-ylpyrrole
SMILESCCCC(CC)Oc1ccc(-n2c(-c3cccs3)ccc2-c2cccs2)cc1
InChIInChI=1S/C24H25NOS2/c1-3-7-19(4-2)26-20-12-10-18(11-13-20)25-21(23-8-5-16-27-23)14-15-22(25)24-9-6-17-28-24/h5-6,8-17,19H,3-4,7H2,1-2H3
InChIKeyHMLLFBDULWYENZ-UHFFFAOYSA-N
MW407.60 g/mol
LogP7.89
Rot. Bonds8

About 1-(4-hexan-3-yloxyphenyl)-2,5-dithiophen-2-ylpyrrole

1-(4-hexan-3-yloxyphenyl)-2,5-dithiophen-2-ylpyrrole (PubChem CID 70100436) has the molecular formula C24H25NOS2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 1-(4-hexan-3-yloxyphenyl)-2,5-dithiophen-2-ylpyrrole.

Molecular Properties

Compound Name1-(4-hexan-3-yloxyphenyl)-2,5-dithiophen-2-ylpyrrole
PubChem CID70100436
Molecular FormulaC24H25NOS2
Molecular Weight407.60 g/mol
Exact Mass407.14
IUPAC Name1-(4-hexan-3-yloxyphenyl)-2,5-dithiophen-2-ylpyrrole
SMILESCCCC(CC)Oc1ccc(-n2c(-c3cccs3)ccc2-c2cccs2)cc1
InChIInChI=1S/C24H25NOS2/c1-3-7-19(4-2)26-20-12-10-18(11-13-20)25-21(23-8-5-16-27-23)14-15-22(25)24-9-6-17-28-24/h5-6,8-17,19H,3-4,7H2,1-2H3
InChIKeyHMLLFBDULWYENZ-UHFFFAOYSA-N
XLogP7.89
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hexan-3-yloxyphenyl)-2,5-dithiophen-2-ylpyrrole?
The IUPAC name of 1-(4-hexan-3-yloxyphenyl)-2,5-dithiophen-2-ylpyrrole (CID 70100436) is 1-(4-hexan-3-yloxyphenyl)-2,5-dithiophen-2-ylpyrrole.
What is the SMILES notation for 1-(4-hexan-3-yloxyphenyl)-2,5-dithiophen-2-ylpyrrole?
The canonical SMILES for 1-(4-hexan-3-yloxyphenyl)-2,5-dithiophen-2-ylpyrrole is CCCC(CC)Oc1ccc(-n2c(-c3cccs3)ccc2-c2cccs2)cc1.
What is the InChIKey of 1-(4-hexan-3-yloxyphenyl)-2,5-dithiophen-2-ylpyrrole?
The InChIKey is HMLLFBDULWYENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NOS2/c1-3-7-19(4-2)26-20-12-10-18(11-13-20)25-21(23-8-5-16-27-23)14-15-22(25)24-9-6-17-28-24/h5-6,8-17,19H,3-4,7H2,1-2H3.
What are the key properties of 1-(4-hexan-3-yloxyphenyl)-2,5-dithiophen-2-ylpyrrole?
1-(4-hexan-3-yloxyphenyl)-2,5-dithiophen-2-ylpyrrole has a molecular weight of 407.60 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexan-3-yloxyphenyl)-2,5-dithiophen-2-ylpyrrole is sourced from PubChem (CID 70100436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).