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

C84H104N4O4S9 — CID 102335630

IUPAC4-[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
SMILESCCCCCCc1c(-c2ccc(C3=C4C(=O)N(CC(CC)CCCC)C(c5cccs5)=C4C(=O)N3CC(CC)CCCC)s2)sc2c1sc1c2sc2c3sc(-c4ccc(C5=C6C(=O)N(CC(CC)CCCC)C(c7cccs7)=C6C(=O)N5CC(CC)CCCC)s4)c(CCCCCC)c3sc21
InChIInChI=1S/C84H104N4O4S9/c1-11-21-27-29-37-55-71(61-43-41-59(95-61)69-65-63(81(89)87(69)49-53(19-9)35-25-15-5)67(57-39-31-45-93-57)85(83(65)91)47-51(17-7)33-23-13-3)97-75-73(55)99-79-77(75)101-78-76-74(100-80(78)79)56(38-30-28-22-12-2)72(98-76)62-44-42-60(96-62)70-66-64(82(90)88(70)50-54(20-10)36-26-16-6)68(58-40-32-46-94-58)86(84(66)92)48-52(18-8)34-24-14-4/h31-32,39-46,51-54H,11-30,33-38,47-50H2,1-10H3
InChIKeyLODWEGAOTCTJFB-UHFFFAOYSA-N
MW1522.38 g/mol
LogP26.91
Rot. Bonds40

About 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

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 (PubChem CID 102335630) has the molecular formula C84H104N4O4S9 and a molecular weight of 1522.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID102335630
Molecular FormulaC84H104N4O4S9
Molecular Weight1522.38 g/mol
Exact Mass1520.55
IUPAC Name4-[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
SMILESCCCCCCc1c(-c2ccc(C3=C4C(=O)N(CC(CC)CCCC)C(c5cccs5)=C4C(=O)N3CC(CC)CCCC)s2)sc2c1sc1c2sc2c3sc(-c4ccc(C5=C6C(=O)N(CC(CC)CCCC)C(c7cccs7)=C6C(=O)N5CC(CC)CCCC)s4)c(CCCCCC)c3sc21
InChIInChI=1S/C84H104N4O4S9/c1-11-21-27-29-37-55-71(61-43-41-59(95-61)69-65-63(81(89)87(69)49-53(19-9)35-25-15-5)67(57-39-31-45-93-57)85(83(65)91)47-51(17-7)33-23-13-3)97-75-73(55)99-79-77(75)101-78-76-74(100-80(78)79)56(38-30-28-22-12-2)72(98-76)62-44-42-60(96-62)70-66-64(82(90)88(70)50-54(20-10)36-26-16-6)68(58-40-32-46-94-58)86(84(66)92)48-52(18-8)34-24-14-4/h31-32,39-46,51-54H,11-30,33-38,47-50H2,1-10H3
InChIKeyLODWEGAOTCTJFB-UHFFFAOYSA-N
XLogP26.91
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001522.38
LogP ≤ 526.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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-[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
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-[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
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102308200
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
5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane
CID 159864957
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-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-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
1-[5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-4-[5-(4-dodecyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122379787

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1c(-c2ccc(C3=C4C(=O)N(CC(CC)CCCC)C(c5cccs5)=C4C(=O)N3CC(CC)CCCC)s2)sc2c1sc1c2sc2c3sc(-c4ccc(C5=C6C(=O)N(CC(CC)CCCC)C(c7cccs7)=C6C(=O)N5CC(CC)CCCC)s4)c(CCCCCC)c3sc21.
What is the InChIKey of 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?
The InChIKey is LODWEGAOTCTJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H104N4O4S9/c1-11-21-27-29-37-55-71(61-43-41-59(95-61)69-65-63(81(89)87(69)49-53(19-9)35-25-15-5)67(57-39-31-45-93-57)85(83(65)91)47-51(17-7)33-23-13-3)97-75-73(55)99-79-77(75)101-78-76-74(100-80(78)79)56(38-30-28-22-12-2)72(98-76)62-44-42-60(96-62)70-66-64(82(90)88(70)50-54(20-10)36-26-16-6)68(58-40-32-46-94-58)86(84(66)92)48-52(18-8)34-24-14-4/h31-32,39-46,51-54H,11-30,33-38,47-50H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 1522.38 g/mol, XLogP of 26.91, 40 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102335630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).