4-[15-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-9,18-dioxo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,5-bis(2-decyltetradecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

C132H206N4O6S4 — CID 177432833

IUPAC4-[15-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-9,18-dioxo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,5-bis(2-decyltetradecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3cc4c(=O)c5cc6c(cc5c4s3)c(=O)c3cc(C4=C5C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(c7cccs7)=C5C(=O)N4CC(CCCCCCCCCC)CCCCCCCCCCCC)sc36)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C132H206N4O6S4/c1-9-17-25-33-41-49-53-61-69-77-85-103(83-73-65-57-45-37-29-21-13-5)99-133-121(113-91-81-93-143-113)117-119(131(133)141)123(135(129(117)139)101-105(87-75-67-59-47-39-31-23-15-7)89-79-71-63-55-51-43-35-27-19-11-3)115-97-111-125(137)107-96-110-108(95-109(107)127(111)145-115)126(138)112-98-116(146-128(110)112)124-120-118(130(140)136(124)102-106(88-76-68-60-48-40-32-24-16-8)90-80-72-64-56-52-44-36-28-20-12-4)122(114-92-82-94-144-114)134(132(120)142)100-104(84-74-66-58-46-38-30-22-14-6)86-78-70-62-54-50-42-34-26-18-10-2/h81-82,91-98,103-106H,9-80,83-90,99-102H2,1-8H3
InChIKeyGBCARIXBTPPOAF-UHFFFAOYSA-N
MW2073.39 g/mol
LogP41.59
Rot. Bonds92

About 4-[15-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-9,18-dioxo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,5-bis(2-decyltetradecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

4-[15-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-9,18-dioxo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,5-bis(2-decyltetradecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 177432833) has the molecular formula C132H206N4O6S4 and a molecular weight of 2073.39 g/mol. Its IUPAC name is 4-[15-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-9,18-dioxo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,5-bis(2-decyltetradecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name4-[15-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-9,18-dioxo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,5-bis(2-decyltetradecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID177432833
Molecular FormulaC132H206N4O6S4
Molecular Weight2073.39 g/mol
Exact Mass2071.48
IUPAC Name4-[15-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-9,18-dioxo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,5-bis(2-decyltetradecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3cc4c(=O)c5cc6c(cc5c4s3)c(=O)c3cc(C4=C5C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(c7cccs7)=C5C(=O)N4CC(CCCCCCCCCC)CCCCCCCCCCCC)sc36)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C132H206N4O6S4/c1-9-17-25-33-41-49-53-61-69-77-85-103(83-73-65-57-45-37-29-21-13-5)99-133-121(113-91-81-93-143-113)117-119(131(133)141)123(135(129(117)139)101-105(87-75-67-59-47-39-31-23-15-7)89-79-71-63-55-51-43-35-27-19-11-3)115-97-111-125(137)107-96-110-108(95-109(107)127(111)145-115)126(138)112-98-116(146-128(110)112)124-120-118(130(140)136(124)102-106(88-76-68-60-48-40-32-24-16-8)90-80-72-64-56-52-44-36-28-20-12-4)122(114-92-82-94-144-114)134(132(120)142)100-104(84-74-66-58-46-38-30-22-14-6)86-78-70-62-54-50-42-34-26-18-10-2/h81-82,91-98,103-106H,9-80,83-90,99-102H2,1-8H3
InChIKeyGBCARIXBTPPOAF-UHFFFAOYSA-N
XLogP41.59
TPSA115.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds92
Heavy Atoms146
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002073.39
LogP ≤ 541.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[15-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-9,18-dioxo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,5-bis(2-decyltetradecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione with MolForge

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Related Compounds

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CID 123572038
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CID 89426815
2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 70494392
2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102363279
2,5-bis(2-decyltetradecyl)-4-[5-[5-(3-fluoro-4-thiophen-2-ylphenyl)thiophen-2-yl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 122364529
2,5-bis(2-ethylhexyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;thiophene
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CID 102113352

Frequently Asked Questions

What is the IUPAC name of 4-[15-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-9,18-dioxo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,5-bis(2-decyltetradecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 4-[15-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-9,18-dioxo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,5-bis(2-decyltetradecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 177432833) is 4-[15-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-9,18-dioxo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,5-bis(2-decyltetradecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 4-[15-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-9,18-dioxo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,5-bis(2-decyltetradecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 4-[15-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-9,18-dioxo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,5-bis(2-decyltetradecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3cc4c(=O)c5cc6c(cc5c4s3)c(=O)c3cc(C4=C5C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(c7cccs7)=C5C(=O)N4CC(CCCCCCCCCC)CCCCCCCCCCCC)sc36)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1cccs1.
What is the InChIKey of 4-[15-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-9,18-dioxo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,5-bis(2-decyltetradecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is GBCARIXBTPPOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C132H206N4O6S4/c1-9-17-25-33-41-49-53-61-69-77-85-103(83-73-65-57-45-37-29-21-13-5)99-133-121(113-91-81-93-143-113)117-119(131(133)141)123(135(129(117)139)101-105(87-75-67-59-47-39-31-23-15-7)89-79-71-63-55-51-43-35-27-19-11-3)115-97-111-125(137)107-96-110-108(95-109(107)127(111)145-115)126(138)112-98-116(146-128(110)112)124-120-118(130(140)136(124)102-106(88-76-68-60-48-40-32-24-16-8)90-80-72-64-56-52-44-36-28-20-12-4)122(114-92-82-94-144-114)134(132(120)142)100-104(84-74-66-58-46-38-30-22-14-6)86-78-70-62-54-50-42-34-26-18-10-2/h81-82,91-98,103-106H,9-80,83-90,99-102H2,1-8H3.
What are the key properties of 4-[15-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-9,18-dioxo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,5-bis(2-decyltetradecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
4-[15-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-9,18-dioxo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,5-bis(2-decyltetradecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 2073.39 g/mol, XLogP of 41.59, 92 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-9,18-dioxo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,5-bis(2-decyltetradecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 177432833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).