1-(4-hexoxyphenyl)-2,5-bis[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrole

C72H71N3O3S6 — CID 100945119

IUPAC1-(4-hexoxyphenyl)-2,5-bis[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrole
SMILESCCCCCCOc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8cccs8)n7-c7ccc(OCCCCCC)cc7)s6)s5)n4-c4ccc(OCCCCCC)cc4)s3)s2)cc1
InChIInChI=1S/C72H71N3O3S6/c1-4-7-10-13-46-76-54-26-20-51(21-27-54)73-57(63-18-16-49-79-63)32-34-59(73)65-38-42-69(81-65)71-44-40-67(83-71)61-36-37-62(75(61)53-24-30-56(31-25-53)78-48-15-12-9-6-3)68-41-45-72(84-68)70-43-39-66(82-70)60-35-33-58(64-19-17-50-80-64)74(60)52-22-28-55(29-23-52)77-47-14-11-8-5-2/h16-45,49-50H,4-15,46-48H2,1-3H3
InChIKeyKVIJFKZUOCMICZ-UHFFFAOYSA-N
MW1218.78 g/mol
LogP23.64
Rot. Bonds29

About 1-(4-hexoxyphenyl)-2,5-bis[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrole

1-(4-hexoxyphenyl)-2,5-bis[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrole (PubChem CID 100945119) has the molecular formula C72H71N3O3S6 and a molecular weight of 1218.78 g/mol. Its IUPAC name is 1-(4-hexoxyphenyl)-2,5-bis[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrole.

Molecular Properties

Compound Name1-(4-hexoxyphenyl)-2,5-bis[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrole
PubChem CID100945119
Molecular FormulaC72H71N3O3S6
Molecular Weight1218.78 g/mol
Exact Mass1217.38
IUPAC Name1-(4-hexoxyphenyl)-2,5-bis[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrole
SMILESCCCCCCOc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8cccs8)n7-c7ccc(OCCCCCC)cc7)s6)s5)n4-c4ccc(OCCCCCC)cc4)s3)s2)cc1
InChIInChI=1S/C72H71N3O3S6/c1-4-7-10-13-46-76-54-26-20-51(21-27-54)73-57(63-18-16-49-79-63)32-34-59(73)65-38-42-69(81-65)71-44-40-67(83-71)61-36-37-62(75(61)53-24-30-56(31-25-53)78-48-15-12-9-6-3)68-41-45-72(84-68)70-43-39-66(82-70)60-35-33-58(64-19-17-50-80-64)74(60)52-22-28-55(29-23-52)77-47-14-11-8-5-2/h16-45,49-50H,4-15,46-48H2,1-3H3
InChIKeyKVIJFKZUOCMICZ-UHFFFAOYSA-N
XLogP23.64
TPSA42.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.78
LogP ≤ 523.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-bis[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrole?
The IUPAC name of 1-(4-hexoxyphenyl)-2,5-bis[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrole (CID 100945119) is 1-(4-hexoxyphenyl)-2,5-bis[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrole.
What is the SMILES notation for 1-(4-hexoxyphenyl)-2,5-bis[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrole?
The canonical SMILES for 1-(4-hexoxyphenyl)-2,5-bis[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrole is CCCCCCOc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8cccs8)n7-c7ccc(OCCCCCC)cc7)s6)s5)n4-c4ccc(OCCCCCC)cc4)s3)s2)cc1.
What is the InChIKey of 1-(4-hexoxyphenyl)-2,5-bis[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrole?
The InChIKey is KVIJFKZUOCMICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H71N3O3S6/c1-4-7-10-13-46-76-54-26-20-51(21-27-54)73-57(63-18-16-49-79-63)32-34-59(73)65-38-42-69(81-65)71-44-40-67(83-71)61-36-37-62(75(61)53-24-30-56(31-25-53)78-48-15-12-9-6-3)68-41-45-72(84-68)70-43-39-66(82-70)60-35-33-58(64-19-17-50-80-64)74(60)52-22-28-55(29-23-52)77-47-14-11-8-5-2/h16-45,49-50H,4-15,46-48H2,1-3H3.
What are the key properties of 1-(4-hexoxyphenyl)-2,5-bis[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrole?
1-(4-hexoxyphenyl)-2,5-bis[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrole has a molecular weight of 1218.78 g/mol, XLogP of 23.64, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexoxyphenyl)-2,5-bis[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrole is sourced from PubChem (CID 100945119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).