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

C90H112N6O6S4 — CID 102113352

IUPAC1,4-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
SMILESCCCCCCN1C(=O)C2=C(c3ccc(-c4ccc(C5=C6C(=O)N(CC(CC)CCCC)C(c7cccs7)=C6C(=O)N5CC(CC)CCCC)s4)cc3)N(CCCCCC)C(=O)C2=C1c1ccc(-c2ccc(C3=C4C(=O)N(CC(CC)CCCC)C(c5cccs5)=C4C(=O)N3CC(CC)CCCC)s2)cc1
InChIInChI=1S/C90H112N6O6S4/c1-11-21-27-29-51-91-79(65-43-39-63(40-44-65)67-47-49-71(105-67)83-77-75(87(99)95(83)57-61(19-9)35-25-15-5)81(69-37-31-53-103-69)93(89(77)101)55-59(17-7)33-23-13-3)73-74(85(91)97)80(92(86(73)98)52-30-28-22-12-2)66-45-41-64(42-46-66)68-48-50-72(106-68)84-78-76(88(100)96(84)58-62(20-10)36-26-16-6)82(70-38-32-54-104-70)94(90(78)102)56-60(18-8)34-24-14-4/h31-32,37-50,53-54,59-62H,11-30,33-36,51-52,55-58H2,1-10H3
InChIKeyBODSGKYGVKXYPK-UHFFFAOYSA-N
MW1502.19 g/mol
LogP22.71
Rot. Bonds42

About 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

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 (PubChem CID 102113352) has the molecular formula C90H112N6O6S4 and a molecular weight of 1502.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,4-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
PubChem CID102113352
Molecular FormulaC90H112N6O6S4
Molecular Weight1502.19 g/mol
Exact Mass1500.75
IUPAC Name1,4-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
SMILESCCCCCCN1C(=O)C2=C(c3ccc(-c4ccc(C5=C6C(=O)N(CC(CC)CCCC)C(c7cccs7)=C6C(=O)N5CC(CC)CCCC)s4)cc3)N(CCCCCC)C(=O)C2=C1c1ccc(-c2ccc(C3=C4C(=O)N(CC(CC)CCCC)C(c5cccs5)=C4C(=O)N3CC(CC)CCCC)s2)cc1
InChIInChI=1S/C90H112N6O6S4/c1-11-21-27-29-51-91-79(65-43-39-63(40-44-65)67-47-49-71(105-67)83-77-75(87(99)95(83)57-61(19-9)35-25-15-5)81(69-37-31-53-103-69)93(89(77)101)55-59(17-7)33-23-13-3)73-74(85(91)97)80(92(86(73)98)52-30-28-22-12-2)66-45-41-64(42-46-66)68-48-50-72(106-68)84-78-76(88(100)96(84)58-62(20-10)36-26-16-6)82(70-38-32-54-104-70)94(90(78)102)56-60(18-8)34-24-14-4/h31-32,37-50,53-54,59-62H,11-30,33-36,51-52,55-58H2,1-10H3
InChIKeyBODSGKYGVKXYPK-UHFFFAOYSA-N
XLogP22.71
TPSA121.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds42
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001502.19
LogP ≤ 522.71
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 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 with MolForge

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Related Compounds

4-[5-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102492836
2,5-bis(2-ethylhexyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;thiophene
CID 66993541
2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 58420908
4-[5-[14-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-5,15-dihexyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102335630
2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102501653
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
4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3,5-dimethylbenzaldehyde
CID 155758085
4-(5-bromothiophen-2-yl)-5-(2-hexyldecyl)-2-(2-hexylnonyl)-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 123572038
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
4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 139258318
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 67473040
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCN1C(=O)C2=C(c3ccc(-c4ccc(C5=C6C(=O)N(CC(CC)CCCC)C(c7cccs7)=C6C(=O)N5CC(CC)CCCC)s4)cc3)N(CCCCCC)C(=O)C2=C1c1ccc(-c2ccc(C3=C4C(=O)N(CC(CC)CCCC)C(c5cccs5)=C4C(=O)N3CC(CC)CCCC)s2)cc1.
What is the InChIKey of 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?
The InChIKey is BODSGKYGVKXYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H112N6O6S4/c1-11-21-27-29-51-91-79(65-43-39-63(40-44-65)67-47-49-71(105-67)83-77-75(87(99)95(83)57-61(19-9)35-25-15-5)81(69-37-31-53-103-69)93(89(77)101)55-59(17-7)33-23-13-3)73-74(85(91)97)80(92(86(73)98)52-30-28-22-12-2)66-45-41-64(42-46-66)68-48-50-72(106-68)84-78-76(88(100)96(84)58-62(20-10)36-26-16-6)82(70-38-32-54-104-70)94(90(78)102)56-60(18-8)34-24-14-4/h31-32,37-50,53-54,59-62H,11-30,33-36,51-52,55-58H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 1502.19 g/mol, XLogP of 22.71, 42 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102113352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).