4-[5-[7-[4-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

C120H178N8O4S6 — CID 135087196

IUPAC4-[5-[7-[4-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5ccc(-c6ccc(C7=C8C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C(c9cccs9)=C8C(=O)N7CC(CCCCCCCC)CCCCCCCCCC)s6)c6nsnc56)c5nsnc45)s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C120H178N8O4S6/c1-9-17-25-33-41-45-53-61-71-91(67-57-49-37-29-21-13-5)87-125-113(101-75-65-85-133-101)105-107(119(125)131)115(127(117(105)129)89-93(69-59-51-39-31-23-15-7)73-63-55-47-43-35-27-19-11-3)103-83-81-99(135-103)97-79-77-95(109-111(97)123-137-121-109)96-78-80-98(112-110(96)122-138-124-112)100-82-84-104(136-100)116-108-106(118(130)128(116)90-94(70-60-52-40-32-24-16-8)74-64-56-48-44-36-28-20-12-4)114(102-76-66-86-134-102)126(120(108)132)88-92(68-58-50-38-30-22-14-6)72-62-54-46-42-34-26-18-10-2/h65-66,75-86,91-94H,9-64,67-74,87-90H2,1-8H3
InChIKeyGDNBWJNFFCLOAV-UHFFFAOYSA-N
MW1989.20 g/mol
LogP38.15
Rot. Bonds79

About 4-[5-[7-[4-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

4-[5-[7-[4-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 135087196) has the molecular formula C120H178N8O4S6 and a molecular weight of 1989.20 g/mol. Its IUPAC name is 4-[5-[7-[4-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name4-[5-[7-[4-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID135087196
Molecular FormulaC120H178N8O4S6
Molecular Weight1989.20 g/mol
Exact Mass1987.23
IUPAC Name4-[5-[7-[4-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5ccc(-c6ccc(C7=C8C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C(c9cccs9)=C8C(=O)N7CC(CCCCCCCC)CCCCCCCCCC)s6)c6nsnc56)c5nsnc45)s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C120H178N8O4S6/c1-9-17-25-33-41-45-53-61-71-91(67-57-49-37-29-21-13-5)87-125-113(101-75-65-85-133-101)105-107(119(125)131)115(127(117(105)129)89-93(69-59-51-39-31-23-15-7)73-63-55-47-43-35-27-19-11-3)103-83-81-99(135-103)97-79-77-95(109-111(97)123-137-121-109)96-78-80-98(112-110(96)122-138-124-112)100-82-84-104(136-100)116-108-106(118(130)128(116)90-94(70-60-52-40-32-24-16-8)74-64-56-48-44-36-28-20-12-4)114(102-76-66-86-134-102)126(120(108)132)88-92(68-58-50-38-30-22-14-6)72-62-54-46-42-34-26-18-10-2/h65-66,75-86,91-94H,9-64,67-74,87-90H2,1-8H3
InChIKeyGDNBWJNFFCLOAV-UHFFFAOYSA-N
XLogP38.15
TPSA132.80 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds79
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001989.20
LogP ≤ 538.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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-[5-[7-[4-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione with MolForge

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Related Compounds

(3E)-3-[6-[5-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-1-octyl-2-oxoindol-3-ylidene]-6-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-1-octylindol-2-one
CID 134165240
4-(5-Tert-butylthiophen-2-yl)-1-[5-(5,6-difluoro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 144482700
4-[5-[5-[4-[5-[5-[2,5-Bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 169803132
2,5-Bis(2-decyltetradecyl)-4-[5-[2-[5-[5,6-difluoro-7-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 177117382
4-[5-[5-[5-[2,5-Bis(2-decyltetradecyl)-1-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 177117384
6,6'-(2,2'-bithiophene-5,5'-diyl)bis(3-(5-(benzo[c][1,2,5]thiadiazol-4-yl)thiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione)
CID 135087195
4-[7-[5-[2,5-Bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2-(2-octyldodecyl)benzotriazol-4-yl]benzonitrile
CID 166444154
6-Dodecyl-4,8-dithiophen-2-ylpyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione
CID 168339441
2,5-Bis(2-decyltetradecyl)-1,4-bis[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122384456
2,5-Bis(2-decyltetradecyl)-1,4-bis[5-[5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122384457
2,5-Bis(2-decyltetradecyl)-1,4-bis[5-[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122384458
5-[5-[4-[5-(1,3-Dioxo-2-pentan-3-ylisoindol-5-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-pentan-3-ylisoindole-1,3-dione
CID 122390666

Frequently Asked Questions

What is the IUPAC name of 4-[5-[7-[4-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 4-[5-[7-[4-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 135087196) is 4-[5-[7-[4-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 4-[5-[7-[4-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 4-[5-[7-[4-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5ccc(-c6ccc(C7=C8C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C(c9cccs9)=C8C(=O)N7CC(CCCCCCCC)CCCCCCCCCC)s6)c6nsnc56)c5nsnc45)s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cccs1.
What is the InChIKey of 4-[5-[7-[4-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is GDNBWJNFFCLOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H178N8O4S6/c1-9-17-25-33-41-45-53-61-71-91(67-57-49-37-29-21-13-5)87-125-113(101-75-65-85-133-101)105-107(119(125)131)115(127(117(105)129)89-93(69-59-51-39-31-23-15-7)73-63-55-47-43-35-27-19-11-3)103-83-81-99(135-103)97-79-77-95(109-111(97)123-137-121-109)96-78-80-98(112-110(96)122-138-124-112)100-82-84-104(136-100)116-108-106(118(130)128(116)90-94(70-60-52-40-32-24-16-8)74-64-56-48-44-36-28-20-12-4)114(102-76-66-86-134-102)126(120(108)132)88-92(68-58-50-38-30-22-14-6)72-62-54-46-42-34-26-18-10-2/h65-66,75-86,91-94H,9-64,67-74,87-90H2,1-8H3.
What are the key properties of 4-[5-[7-[4-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
4-[5-[7-[4-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1989.20 g/mol, XLogP of 38.15, 79 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[7-[4-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 135087196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).