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

C120H178N8O4S6 — CID 135087195

IUPAC1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-4-[5-[5-[1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-bis(2-octyldodecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4cccc5nsnc45)s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(C3=C4C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C(c5ccc(-c6cccc7nsnc67)s5)=C4C(=O)N3CC(CCCCCCCC)CCCCCCCCCC)s2)s1
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(103-83-79-99(133-103)95-75-65-77-97-111(95)123-137-121-97)107-109(119(125)131)115(127(117(107)129)89-93(69-59-51-39-31-23-15-7)73-63-55-47-43-35-27-19-11-3)105-85-81-101(135-105)102-82-86-106(136-102)116-110-108(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(104-84-80-100(134-104)96-76-66-78-98-112(96)124-138-122-98)126(120(110)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
InChIKeyHCCQJDZQCNTYSX-UHFFFAOYSA-N
MW1989.20 g/mol
LogP38.15
Rot. Bonds79

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

1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-4-[5-[5-[1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-bis(2-octyldodecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 135087195) has the molecular formula C120H178N8O4S6 and a molecular weight of 1989.20 g/mol. Its IUPAC name is 1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-4-[5-[5-[1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-bis(2-octyldodecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-4-[5-[5-[1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-bis(2-octyldodecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID135087195
Molecular FormulaC120H178N8O4S6
Molecular Weight1989.20 g/mol
Exact Mass1987.23
IUPAC Name1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-4-[5-[5-[1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-bis(2-octyldodecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4cccc5nsnc45)s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(C3=C4C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C(c5ccc(-c6cccc7nsnc67)s5)=C4C(=O)N3CC(CCCCCCCC)CCCCCCCCCC)s2)s1
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(103-83-79-99(133-103)95-75-65-77-97-111(95)123-137-121-97)107-109(119(125)131)115(127(117(107)129)89-93(69-59-51-39-31-23-15-7)73-63-55-47-43-35-27-19-11-3)105-85-81-101(135-105)102-82-86-106(136-102)116-110-108(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(104-84-80-100(134-104)96-76-66-78-98-112(96)124-138-122-98)126(120(110)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
InChIKeyHCCQJDZQCNTYSX-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 1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-4-[5-[5-[1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-bis(2-octyldodecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)pyrrolo[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'-(5,5'-(4,4'-bibenzo[c][1,2,5]thiadiazole-7,7'-diyl)bis(thiophene-5,2-diyl))bis(2,5-bis(2-octyldodecyl)-3-(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione)
CID 135087196
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
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
3-[4,8-Bis(3-ethylheptyl)-6-methyl-4a,7a-dihydrothieno[2,3-f][1]benzothiol-2-yl]-1-[4,8-bis(3-ethylheptyl)-2-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4a,7a-dihydrothieno[2,3-f][1]benzothiol-6-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione
CID 58401219
1-[5-[4-[5-[2,5-Bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 59629057

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-4-[5-[5-[1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-bis(2-octyldodecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-4-[5-[5-[1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-bis(2-octyldodecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 135087195) is 1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-4-[5-[5-[1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-bis(2-octyldodecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-4-[5-[5-[1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-bis(2-octyldodecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-4-[5-[5-[1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-bis(2-octyldodecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4cccc5nsnc45)s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(C3=C4C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C(c5ccc(-c6cccc7nsnc67)s5)=C4C(=O)N3CC(CCCCCCCC)CCCCCCCCCC)s2)s1.
What is the InChIKey of 1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-4-[5-[5-[1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-bis(2-octyldodecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is HCCQJDZQCNTYSX-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(103-83-79-99(133-103)95-75-65-77-97-111(95)123-137-121-97)107-109(119(125)131)115(127(117(107)129)89-93(69-59-51-39-31-23-15-7)73-63-55-47-43-35-27-19-11-3)105-85-81-101(135-105)102-82-86-106(136-102)116-110-108(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(104-84-80-100(134-104)96-76-66-78-98-112(96)124-138-122-98)126(120(110)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 1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-4-[5-[5-[1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-bis(2-octyldodecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-4-[5-[5-[1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-bis(2-octyldodecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)pyrrolo[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 1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-4-[5-[5-[1-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-bis(2-octyldodecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 135087195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).