4-[5-[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

C89H122N4O5S6 — CID 122206735

IUPAC4-[5-[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4cc5c(s4)-c4sc(-c6ccc(C7=C8C(=O)N(CC(CC)CCCC)C(c9cccs9)=C8C(=O)N7CC(CC)CCCC)s6)cc4C(CCC(C)CCCC(C)C)(CCC(C)CCCC(C)C)O5)s3)N(CC(CC)CCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C89H122N4O5S6/c1-15-23-35-61(19-5)53-90-79(69-39-29-49-99-69)75-77(87(90)96)81(92(85(75)94)55-63(21-7)37-25-17-3)71-43-41-67(101-71)73-51-65-83(103-73)84-66(98-89(65,47-45-59(13)33-27-31-57(9)10)48-46-60(14)34-28-32-58(11)12)52-74(104-84)68-42-44-72(102-68)82-78-76(86(95)93(82)56-64(22-8)38-26-18-4)80(70-40-30-50-100-70)91(88(78)97)54-62(20-6)36-24-16-2/h29-30,39-44,49-52,57-64H,15-28,31-38,45-48,53-56H2,1-14H3
InChIKeyRVSNUONUDZUUDU-UHFFFAOYSA-N
MW1520.38 g/mol
LogP26.61
Rot. Bonds44

About 4-[5-[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

4-[5-[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 122206735) has the molecular formula C89H122N4O5S6 and a molecular weight of 1520.38 g/mol. Its IUPAC name is 4-[5-[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name4-[5-[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID122206735
Molecular FormulaC89H122N4O5S6
Molecular Weight1520.38 g/mol
Exact Mass1518.77
IUPAC Name4-[5-[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4cc5c(s4)-c4sc(-c6ccc(C7=C8C(=O)N(CC(CC)CCCC)C(c9cccs9)=C8C(=O)N7CC(CC)CCCC)s6)cc4C(CCC(C)CCCC(C)C)(CCC(C)CCCC(C)C)O5)s3)N(CC(CC)CCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C89H122N4O5S6/c1-15-23-35-61(19-5)53-90-79(69-39-29-49-99-69)75-77(87(90)96)81(92(85(75)94)55-63(21-7)37-25-17-3)71-43-41-67(101-71)73-51-65-83(103-73)84-66(98-89(65,47-45-59(13)33-27-31-57(9)10)48-46-60(14)34-28-32-58(11)12)52-74(104-84)68-42-44-72(102-68)82-78-76(86(95)93(82)56-64(22-8)38-26-18-4)80(70-40-30-50-100-70)91(88(78)97)54-62(20-6)36-24-16-2/h29-30,39-44,49-52,57-64H,15-28,31-38,45-48,53-56H2,1-14H3
InChIKeyRVSNUONUDZUUDU-UHFFFAOYSA-N
XLogP26.61
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds44
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001520.38
LogP ≤ 526.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[5-[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 4-[5-[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 122206735) is 4-[5-[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 4-[5-[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 4-[5-[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4cc5c(s4)-c4sc(-c6ccc(C7=C8C(=O)N(CC(CC)CCCC)C(c9cccs9)=C8C(=O)N7CC(CC)CCCC)s6)cc4C(CCC(C)CCCC(C)C)(CCC(C)CCCC(C)C)O5)s3)N(CC(CC)CCCC)C(=O)C2=C1c1cccs1.
What is the InChIKey of 4-[5-[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is RVSNUONUDZUUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H122N4O5S6/c1-15-23-35-61(19-5)53-90-79(69-39-29-49-99-69)75-77(87(90)96)81(92(85(75)94)55-63(21-7)37-25-17-3)71-43-41-67(101-71)73-51-65-83(103-73)84-66(98-89(65,47-45-59(13)33-27-31-57(9)10)48-46-60(14)34-28-32-58(11)12)52-74(104-84)68-42-44-72(102-68)82-78-76(86(95)93(82)56-64(22-8)38-26-18-4)80(70-40-30-50-100-70)91(88(78)97)54-62(20-6)36-24-16-2/h29-30,39-44,49-52,57-64H,15-28,31-38,45-48,53-56H2,1-14H3.
What are the key properties of 4-[5-[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
4-[5-[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1520.38 g/mol, XLogP of 26.61, 44 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 122206735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).