5-[5-[4,8-bis(2-decyltetradecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-hexylthiophen-2-yl]-2-(4-hexyl-5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-3,6-dione

C86H134N2O2S4 — CID 122663866

IUPAC5-[5-[4,8-bis(2-decyltetradecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-hexylthiophen-2-yl]-2-(4-hexyl-5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cc1c2cc(-c3sc(-c4nc5c(=O)c(-c6cc(CCCCCC)c(C)s6)nc=5c4=O)cc3CCCCCC)sc2c(CC(CCCCCCCCCC)CCCCCCCCCCCC)c2cc(C)sc12
InChIInChI=1S/C86H134N2O2S4/c1-9-15-21-27-31-35-37-41-45-49-54-67(53-47-43-39-33-29-23-17-11-3)60-72-71-59-65(7)91-85(71)73(61-68(55-48-44-40-34-30-24-18-12-4)56-50-46-42-38-36-32-28-22-16-10-2)74-64-77(94-86(72)74)84-70(58-52-26-20-14-6)63-76(93-84)79-83(90)81-80(88-79)82(89)78(87-81)75-62-69(66(8)92-75)57-51-25-19-13-5/h59,62-64,67-68H,9-58,60-61H2,1-8H3
InChIKeyZUGBGZRQIPZPCP-UHFFFAOYSA-N
MW1356.30 g/mol
LogP29.21
Rot. Bonds57

About 5-[5-[4,8-bis(2-decyltetradecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-hexylthiophen-2-yl]-2-(4-hexyl-5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-3,6-dione

5-[5-[4,8-bis(2-decyltetradecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-hexylthiophen-2-yl]-2-(4-hexyl-5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-3,6-dione (PubChem CID 122663866) has the molecular formula C86H134N2O2S4 and a molecular weight of 1356.30 g/mol. Its IUPAC name is 5-[5-[4,8-bis(2-decyltetradecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-hexylthiophen-2-yl]-2-(4-hexyl-5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-3,6-dione.

Molecular Properties

Compound Name5-[5-[4,8-bis(2-decyltetradecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-hexylthiophen-2-yl]-2-(4-hexyl-5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-3,6-dione
PubChem CID122663866
Molecular FormulaC86H134N2O2S4
Molecular Weight1356.30 g/mol
Exact Mass1354.93
IUPAC Name5-[5-[4,8-bis(2-decyltetradecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-hexylthiophen-2-yl]-2-(4-hexyl-5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cc1c2cc(-c3sc(-c4nc5c(=O)c(-c6cc(CCCCCC)c(C)s6)nc=5c4=O)cc3CCCCCC)sc2c(CC(CCCCCCCCCC)CCCCCCCCCCCC)c2cc(C)sc12
InChIInChI=1S/C86H134N2O2S4/c1-9-15-21-27-31-35-37-41-45-49-54-67(53-47-43-39-33-29-23-17-11-3)60-72-71-59-65(7)91-85(71)73(61-68(55-48-44-40-34-30-24-18-12-4)56-50-46-42-38-36-32-28-22-16-10-2)74-64-77(94-86(72)74)84-70(58-52-26-20-14-6)63-76(93-84)79-83(90)81-80(88-79)82(89)78(87-81)75-62-69(66(8)92-75)57-51-25-19-13-5/h59,62-64,67-68H,9-58,60-61H2,1-8H3
InChIKeyZUGBGZRQIPZPCP-UHFFFAOYSA-N
XLogP29.21
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds57
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001356.30
LogP ≤ 529.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[5-[4,8-bis(2-decyltetradecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-hexylthiophen-2-yl]-2-(4-hexyl-5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-3,6-dione with MolForge

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Related Compounds

4-[3-dodecyl-5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-8-(2-ethylhexyl)-12-methyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
CID 118566243
4-[5-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-7-[5-[2-[3-dodecyl-5-[7-(4-dodecyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4,8-bis(2-hexyldecoxy)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 170253329
3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 58239839
4-[5-[6-[5-[4-[5-[4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-1,2,3-benzothiadiazol-7-yl]selenophen-2-yl]-4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-1,2,3-benzothiadiazole
CID 169283369
2-(4-decyl-5-methylthiophen-2-yl)-5-[4-decyl-5-[(E)-prop-1-enyl]thiophen-2-yl]pyrrolo[3,2-b]pyrrole-3,6-dione
CID 122663863
4-[5-[6-[5-[7-[5-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-3-dodecylthiophen-2-yl]-4,8-bis(2-hexyldecoxy)thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole
CID 170253529
5-[5-[4-hexyl-5-[2-(3-hexyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-octyldodecyl)thiophen-2-yl]-2-[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 121274368
2-(4,5-dimethylthiophen-2-yl)-3-hexyl-5-methylthiophene
CID 23398510
bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;5,8-bis(5-bromo-4-dodecylthiophen-2-yl)-2,3-diphenylquinoxaline;(4,5-dioctyl-2-trimethylstannylthieno[3,2-g][1]benzothiol-7-yl)-trimethylstannane;5-[4-dodecyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)thiophen-2-yl]-8-(4-dodecyl-5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
CID 158699208
4-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-butyloctyl)thiophen-2-yl]-9-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
CID 176851345
trimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane
CID 158936698
13-[4-hexyl-5-(4-methyl-2-nonanoylthieno[3,4-b]thiophen-6-yl)thiophen-2-yl]-15-(4-hexyl-5-methylthiophen-2-yl)-4,9-bis(5-methylthiophen-2-yl)-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one
CID 118459262

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4,8-bis(2-decyltetradecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-hexylthiophen-2-yl]-2-(4-hexyl-5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-3,6-dione?
The IUPAC name of 5-[5-[4,8-bis(2-decyltetradecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-hexylthiophen-2-yl]-2-(4-hexyl-5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-3,6-dione (CID 122663866) is 5-[5-[4,8-bis(2-decyltetradecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-hexylthiophen-2-yl]-2-(4-hexyl-5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-3,6-dione.
What is the SMILES notation for 5-[5-[4,8-bis(2-decyltetradecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-hexylthiophen-2-yl]-2-(4-hexyl-5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-3,6-dione?
The canonical SMILES for 5-[5-[4,8-bis(2-decyltetradecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-hexylthiophen-2-yl]-2-(4-hexyl-5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-3,6-dione is CCCCCCCCCCCCC(CCCCCCCCCC)Cc1c2cc(-c3sc(-c4nc5c(=O)c(-c6cc(CCCCCC)c(C)s6)nc=5c4=O)cc3CCCCCC)sc2c(CC(CCCCCCCCCC)CCCCCCCCCCCC)c2cc(C)sc12.
What is the InChIKey of 5-[5-[4,8-bis(2-decyltetradecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-hexylthiophen-2-yl]-2-(4-hexyl-5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-3,6-dione?
The InChIKey is ZUGBGZRQIPZPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H134N2O2S4/c1-9-15-21-27-31-35-37-41-45-49-54-67(53-47-43-39-33-29-23-17-11-3)60-72-71-59-65(7)91-85(71)73(61-68(55-48-44-40-34-30-24-18-12-4)56-50-46-42-38-36-32-28-22-16-10-2)74-64-77(94-86(72)74)84-70(58-52-26-20-14-6)63-76(93-84)79-83(90)81-80(88-79)82(89)78(87-81)75-62-69(66(8)92-75)57-51-25-19-13-5/h59,62-64,67-68H,9-58,60-61H2,1-8H3.
What are the key properties of 5-[5-[4,8-bis(2-decyltetradecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-hexylthiophen-2-yl]-2-(4-hexyl-5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-3,6-dione?
5-[5-[4,8-bis(2-decyltetradecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-hexylthiophen-2-yl]-2-(4-hexyl-5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-3,6-dione has a molecular weight of 1356.30 g/mol, XLogP of 29.21, 57 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4,8-bis(2-decyltetradecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-hexylthiophen-2-yl]-2-(4-hexyl-5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-3,6-dione is sourced from PubChem (CID 122663866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).