1,4-bis[5-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione

C106H164N2O8S4 — CID 90450717

IUPAC1,4-bis[5-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCOc1cc(-c2ccc(-c3ccc(C4=C5C(=O)NC(c6ccc(-c7ccc(-c8cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c8)s7)s6)=C5C(=O)N4)s3)s2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C106H164N2O8S4/c1-7-13-19-25-31-37-43-49-55-61-75-111-87-81-85(82-88(112-76-62-56-50-44-38-32-26-20-14-8-2)103(87)115-79-65-59-53-47-41-35-29-23-17-11-5)91-67-69-93(117-91)95-71-73-97(119-95)101-99-100(106(110)107-101)102(108-105(99)109)98-74-72-96(120-98)94-70-68-92(118-94)86-83-89(113-77-63-57-51-45-39-33-27-21-15-9-3)104(116-80-66-60-54-48-42-36-30-24-18-12-6)90(84-86)114-78-64-58-52-46-40-34-28-22-16-10-4/h67-74,81-84H,7-66,75-80H2,1-6H3,(H,107,110)(H,108,109)
InChIKeyIJYMJQKFAUZNAE-UHFFFAOYSA-N
MW1722.75 g/mol
LogP34.78
Rot. Bonds78

About 1,4-bis[5-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione

1,4-bis[5-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 90450717) has the molecular formula C106H164N2O8S4 and a molecular weight of 1722.75 g/mol. Its IUPAC name is 1,4-bis[5-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1,4-bis[5-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID90450717
Molecular FormulaC106H164N2O8S4
Molecular Weight1722.75 g/mol
Exact Mass1721.14
IUPAC Name1,4-bis[5-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCOc1cc(-c2ccc(-c3ccc(C4=C5C(=O)NC(c6ccc(-c7ccc(-c8cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c8)s7)s6)=C5C(=O)N4)s3)s2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C106H164N2O8S4/c1-7-13-19-25-31-37-43-49-55-61-75-111-87-81-85(82-88(112-76-62-56-50-44-38-32-26-20-14-8-2)103(87)115-79-65-59-53-47-41-35-29-23-17-11-5)91-67-69-93(117-91)95-71-73-97(119-95)101-99-100(106(110)107-101)102(108-105(99)109)98-74-72-96(120-98)94-70-68-92(118-94)86-83-89(113-77-63-57-51-45-39-33-27-21-15-9-3)104(116-80-66-60-54-48-42-36-30-24-18-12-6)90(84-86)114-78-64-58-52-46-40-34-28-22-16-10-4/h67-74,81-84H,7-66,75-80H2,1-6H3,(H,107,110)(H,108,109)
InChIKeyIJYMJQKFAUZNAE-UHFFFAOYSA-N
XLogP34.78
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds78
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001722.75
LogP ≤ 534.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,4-bis[5-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione with MolForge

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Related Compounds

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CID 101419727
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4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene
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5-ethyl-1,2,3-triheptoxybenzene
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1-(3,4,5-triheptoxyphenyl)ethanone
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CID 175251089
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1,2,3-trihexadecoxybenzene
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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[5-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1,4-bis[5-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione (CID 90450717) is 1,4-bis[5-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1,4-bis[5-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1,4-bis[5-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCOc1cc(-c2ccc(-c3ccc(C4=C5C(=O)NC(c6ccc(-c7ccc(-c8cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c8)s7)s6)=C5C(=O)N4)s3)s2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 1,4-bis[5-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is IJYMJQKFAUZNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H164N2O8S4/c1-7-13-19-25-31-37-43-49-55-61-75-111-87-81-85(82-88(112-76-62-56-50-44-38-32-26-20-14-8-2)103(87)115-79-65-59-53-47-41-35-29-23-17-11-5)91-67-69-93(117-91)95-71-73-97(119-95)101-99-100(106(110)107-101)102(108-105(99)109)98-74-72-96(120-98)94-70-68-92(118-94)86-83-89(113-77-63-57-51-45-39-33-27-21-15-9-3)104(116-80-66-60-54-48-42-36-30-24-18-12-6)90(84-86)114-78-64-58-52-46-40-34-28-22-16-10-4/h67-74,81-84H,7-66,75-80H2,1-6H3,(H,107,110)(H,108,109).
What are the key properties of 1,4-bis[5-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione?
1,4-bis[5-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1722.75 g/mol, XLogP of 34.78, 78 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[5-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 90450717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).