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

C48H48N2O2S4 — CID 100945118

IUPAC1-(4-hexoxyphenyl)-2-[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole
SMILESCCCCCCOc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5cccs5)n4-c4ccc(OCCCCCC)cc4)s3)s2)cc1
InChIInChI=1S/C48H48N2O2S4/c1-3-5-7-9-31-51-37-19-15-35(16-20-37)49-39(43-13-11-33-53-43)23-25-41(49)45-27-29-47(55-45)48-30-28-46(56-48)42-26-24-40(44-14-12-34-54-44)50(42)36-17-21-38(22-18-36)52-32-10-8-6-4-2/h11-30,33-34H,3-10,31-32H2,1-2H3
InChIKeyIAQNCUULWRQZFN-UHFFFAOYSA-N
MW813.19 g/mol
LogP15.77
Rot. Bonds19

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

1-(4-hexoxyphenyl)-2-[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole (PubChem CID 100945118) has the molecular formula C48H48N2O2S4 and a molecular weight of 813.19 g/mol. Its IUPAC name is 1-(4-hexoxyphenyl)-2-[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole.

Molecular Properties

Compound Name1-(4-hexoxyphenyl)-2-[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole
PubChem CID100945118
Molecular FormulaC48H48N2O2S4
Molecular Weight813.19 g/mol
Exact Mass812.26
IUPAC Name1-(4-hexoxyphenyl)-2-[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole
SMILESCCCCCCOc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5cccs5)n4-c4ccc(OCCCCCC)cc4)s3)s2)cc1
InChIInChI=1S/C48H48N2O2S4/c1-3-5-7-9-31-51-37-19-15-35(16-20-37)49-39(43-13-11-33-53-43)23-25-41(49)45-27-29-47(55-45)48-30-28-46(56-48)42-26-24-40(44-14-12-34-54-44)50(42)36-17-21-38(22-18-36)52-32-10-8-6-4-2/h11-30,33-34H,3-10,31-32H2,1-2H3
InChIKeyIAQNCUULWRQZFN-UHFFFAOYSA-N
XLogP15.77
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.19
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole?
The IUPAC name of 1-(4-hexoxyphenyl)-2-[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole (CID 100945118) is 1-(4-hexoxyphenyl)-2-[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole.
What is the SMILES notation for 1-(4-hexoxyphenyl)-2-[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole?
The canonical SMILES for 1-(4-hexoxyphenyl)-2-[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole is CCCCCCOc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5cccs5)n4-c4ccc(OCCCCCC)cc4)s3)s2)cc1.
What is the InChIKey of 1-(4-hexoxyphenyl)-2-[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole?
The InChIKey is IAQNCUULWRQZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N2O2S4/c1-3-5-7-9-31-51-37-19-15-35(16-20-37)49-39(43-13-11-33-53-43)23-25-41(49)45-27-29-47(55-45)48-30-28-46(56-48)42-26-24-40(44-14-12-34-54-44)50(42)36-17-21-38(22-18-36)52-32-10-8-6-4-2/h11-30,33-34H,3-10,31-32H2,1-2H3.
What are the key properties of 1-(4-hexoxyphenyl)-2-[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole?
1-(4-hexoxyphenyl)-2-[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole has a molecular weight of 813.19 g/mol, XLogP of 15.77, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexoxyphenyl)-2-[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole is sourced from PubChem (CID 100945118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).