1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole

C44H46N2O2S3 — CID 100945115

IUPAC1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole
SMILESCCCCCCOc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(-c3ccc(-c4cccs4)n3-c3ccc(OCCCCCC)cc3)s2)cc1
InChIInChI=1S/C44H46N2O2S3/c1-3-5-7-9-29-47-35-19-15-33(16-20-35)45-37(41-13-11-31-49-41)23-25-39(45)43-27-28-44(51-43)40-26-24-38(42-14-12-32-50-42)46(40)34-17-21-36(22-18-34)48-30-10-8-6-4-2/h11-28,31-32H,3-10,29-30H2,1-2H3
InChIKeyMYKCPYBVACBATC-UHFFFAOYSA-N
MW731.07 g/mol
LogP14.04
Rot. Bonds18

About 1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole

1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole (PubChem CID 100945115) has the molecular formula C44H46N2O2S3 and a molecular weight of 731.07 g/mol. Its IUPAC name is 1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole.

Molecular Properties

Compound Name1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole
PubChem CID100945115
Molecular FormulaC44H46N2O2S3
Molecular Weight731.07 g/mol
Exact Mass730.27
IUPAC Name1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole
SMILESCCCCCCOc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(-c3ccc(-c4cccs4)n3-c3ccc(OCCCCCC)cc3)s2)cc1
InChIInChI=1S/C44H46N2O2S3/c1-3-5-7-9-29-47-35-19-15-33(16-20-35)45-37(41-13-11-31-49-41)23-25-39(45)43-27-28-44(51-43)40-26-24-38(42-14-12-32-50-42)46(40)34-17-21-36(22-18-34)48-30-10-8-6-4-2/h11-28,31-32H,3-10,29-30H2,1-2H3
InChIKeyMYKCPYBVACBATC-UHFFFAOYSA-N
XLogP14.04
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.07
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole?
The IUPAC name of 1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole (CID 100945115) is 1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole.
What is the SMILES notation for 1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole?
The canonical SMILES for 1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole is CCCCCCOc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(-c3ccc(-c4cccs4)n3-c3ccc(OCCCCCC)cc3)s2)cc1.
What is the InChIKey of 1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole?
The InChIKey is MYKCPYBVACBATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N2O2S3/c1-3-5-7-9-29-47-35-19-15-33(16-20-35)45-37(41-13-11-31-49-41)23-25-39(45)43-27-28-44(51-43)40-26-24-38(42-14-12-32-50-42)46(40)34-17-21-36(22-18-34)48-30-10-8-6-4-2/h11-28,31-32H,3-10,29-30H2,1-2H3.
What are the key properties of 1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole?
1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole has a molecular weight of 731.07 g/mol, XLogP of 14.04, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole is sourced from PubChem (CID 100945115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).