1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C68H100N2O2S2 — CID 153316228

IUPAC1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(C)s4)cc3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(C)s2)cc1
InChIInChI=1S/C68H100N2O2S2/c1-7-11-15-19-23-25-29-33-37-55(35-31-27-21-17-13-9-3)51-69-65(59-45-41-57(42-46-59)61-49-39-53(5)73-61)63-64(67(69)71)66(60-47-43-58(44-48-60)62-50-40-54(6)74-62)70(68(63)72)52-56(36-32-28-22-18-14-10-4)38-34-30-26-24-20-16-12-8-2/h39-50,55-56H,7-38,51-52H2,1-6H3
InChIKeyRHFFJAOYYXXUGV-UHFFFAOYSA-N
MW1041.69 g/mol
LogP21.36
Rot. Bonds40

About 1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 153316228) has the molecular formula C68H100N2O2S2 and a molecular weight of 1041.69 g/mol. Its IUPAC name is 1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID153316228
Molecular FormulaC68H100N2O2S2
Molecular Weight1041.69 g/mol
Exact Mass1040.72
IUPAC Name1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(C)s4)cc3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(C)s2)cc1
InChIInChI=1S/C68H100N2O2S2/c1-7-11-15-19-23-25-29-33-37-55(35-31-27-21-17-13-9-3)51-69-65(59-45-41-57(42-46-59)61-49-39-53(5)73-61)63-64(67(69)71)66(60-47-43-58(44-48-60)62-50-40-54(6)74-62)70(68(63)72)52-56(36-32-28-22-18-14-10-4)38-34-30-26-24-20-16-12-8-2/h39-50,55-56H,7-38,51-52H2,1-6H3
InChIKeyRHFFJAOYYXXUGV-UHFFFAOYSA-N
XLogP21.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.69
LogP ≤ 521.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(2-hexyldecyl)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 67952901
azane;2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)-4-[5-[5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 162678849
azane;1-(2-methylthieno[3,2-b]thiophen-5-yl)-4-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 162679006
1-methyl-2-(2-methyldodecyl)-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 161292579
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 53242294
2,5-bis(2-hexyldecyl)-1-(5-methylfuran-2-yl)-4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]furan-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 90076574
1,4-bis(3-decylpentadecyl)-3,6-bis(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione
CID 153316252
2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122226969
1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098315
4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 153316340
1,4-bis(5-methylthiophen-2-yl)-2,5-bis[2-(2-octyldodecoxy)ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 153316307
1,4-bis[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]phenyl]-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102113352

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 153316228) is 1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(C)s4)cc3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(C)s2)cc1.
What is the InChIKey of 1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is RHFFJAOYYXXUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H100N2O2S2/c1-7-11-15-19-23-25-29-33-37-55(35-31-27-21-17-13-9-3)51-69-65(59-45-41-57(42-46-59)61-49-39-53(5)73-61)63-64(67(69)71)66(60-47-43-58(44-48-60)62-50-40-54(6)74-62)70(68(63)72)52-56(36-32-28-22-18-14-10-4)38-34-30-26-24-20-16-12-8-2/h39-50,55-56H,7-38,51-52H2,1-6H3.
What are the key properties of 1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1041.69 g/mol, XLogP of 21.36, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 153316228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).