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

C84H88N4O4S5 — CID 100945117

IUPAC1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole
SMILESCCCCCCOc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8cccs8)n7-c7ccc(OCCCCCC)cc7)s6)n5-c5ccc(OCCCCCC)cc5)s4)n3-c3ccc(OCCCCCC)cc3)s2)cc1
InChIInChI=1S/C84H88N4O4S5/c1-5-9-13-17-55-89-65-33-25-61(26-34-65)85-69(77-23-21-59-93-77)41-43-71(85)79-49-51-81(95-79)73-45-47-75(87(73)63-29-37-67(38-30-63)91-57-19-15-11-7-3)83-53-54-84(97-83)76-48-46-74(88(76)64-31-39-68(40-32-64)92-58-20-16-12-8-4)82-52-50-80(96-82)72-44-42-70(78-24-22-60-94-78)86(72)62-27-35-66(36-28-62)90-56-18-14-10-6-2/h21-54,59-60H,5-20,55-58H2,1-4H3
InChIKeyOMVOJLNWQIGTMP-UHFFFAOYSA-N
MW1377.99 g/mol
LogP26.33
Rot. Bonds36

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

1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole (PubChem CID 100945117) has the molecular formula C84H88N4O4S5 and a molecular weight of 1377.99 g/mol. Its IUPAC name is 1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole.

Molecular Properties

Compound Name1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole
PubChem CID100945117
Molecular FormulaC84H88N4O4S5
Molecular Weight1377.99 g/mol
Exact Mass1376.54
IUPAC Name1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole
SMILESCCCCCCOc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8cccs8)n7-c7ccc(OCCCCCC)cc7)s6)n5-c5ccc(OCCCCCC)cc5)s4)n3-c3ccc(OCCCCCC)cc3)s2)cc1
InChIInChI=1S/C84H88N4O4S5/c1-5-9-13-17-55-89-65-33-25-61(26-34-65)85-69(77-23-21-59-93-77)41-43-71(85)79-49-51-81(95-79)73-45-47-75(87(73)63-29-37-67(38-30-63)91-57-19-15-11-7-3)83-53-54-84(97-83)76-48-46-74(88(76)64-31-39-68(40-32-64)92-58-20-16-12-8-4)82-52-50-80(96-82)72-44-42-70(78-24-22-60-94-78)86(72)62-27-35-66(36-28-62)90-56-18-14-10-6-2/h21-54,59-60H,5-20,55-58H2,1-4H3
InChIKeyOMVOJLNWQIGTMP-UHFFFAOYSA-N
XLogP26.33
TPSA56.64 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds36
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.99
LogP ≤ 526.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole?
The IUPAC name of 1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole (CID 100945117) is 1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole.
What is the SMILES notation for 1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole?
The canonical SMILES for 1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole is CCCCCCOc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8cccs8)n7-c7ccc(OCCCCCC)cc7)s6)n5-c5ccc(OCCCCCC)cc5)s4)n3-c3ccc(OCCCCCC)cc3)s2)cc1.
What is the InChIKey of 1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole?
The InChIKey is OMVOJLNWQIGTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H88N4O4S5/c1-5-9-13-17-55-89-65-33-25-61(26-34-65)85-69(77-23-21-59-93-77)41-43-71(85)79-49-51-81(95-79)73-45-47-75(87(73)63-29-37-67(38-30-63)91-57-19-15-11-7-3)83-53-54-84(97-83)76-48-46-74(88(76)64-31-39-68(40-32-64)92-58-20-16-12-8-4)82-52-50-80(96-82)72-44-42-70(78-24-22-60-94-78)86(72)62-27-35-66(36-28-62)90-56-18-14-10-6-2/h21-54,59-60H,5-20,55-58H2,1-4H3.
What are the key properties of 1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole?
1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole has a molecular weight of 1377.99 g/mol, XLogP of 26.33, 36 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole is sourced from PubChem (CID 100945117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).