3-[3-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione

C46H71NO2S3 — CID 122222572

IUPAC3-[3-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCCCCCc1csc(-c2cc(CCCCCCCCCCCC)c(-c3scc4c3C(=O)N(CC(CC)CCCC)C4=O)s2)c1
InChIInChI=1S/C46H71NO2S3/c1-5-9-12-14-16-18-20-22-24-26-29-37-31-40(50-34-37)41-32-38(30-27-25-23-21-19-17-15-13-10-6-2)43(52-41)44-42-39(35-51-44)45(48)47(46(42)49)33-36(8-4)28-11-7-3/h31-32,34-36H,5-30,33H2,1-4H3
InChIKeyXSZOPHXPCZVFBR-UHFFFAOYSA-N
MW766.28 g/mol
LogP15.94
Rot. Bonds30

About 3-[3-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione

3-[3-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione (PubChem CID 122222572) has the molecular formula C46H71NO2S3 and a molecular weight of 766.28 g/mol. Its IUPAC name is 3-[3-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name3-[3-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione
PubChem CID122222572
Molecular FormulaC46H71NO2S3
Molecular Weight766.28 g/mol
Exact Mass765.46
IUPAC Name3-[3-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCCCCCc1csc(-c2cc(CCCCCCCCCCCC)c(-c3scc4c3C(=O)N(CC(CC)CCCC)C4=O)s2)c1
InChIInChI=1S/C46H71NO2S3/c1-5-9-12-14-16-18-20-22-24-26-29-37-31-40(50-34-37)41-32-38(30-27-25-23-21-19-17-15-13-10-6-2)43(52-41)44-42-39(35-51-44)45(48)47(46(42)49)33-36(8-4)28-11-7-3/h31-32,34-36H,5-30,33H2,1-4H3
InChIKeyXSZOPHXPCZVFBR-UHFFFAOYSA-N
XLogP15.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.28
LogP ≤ 515.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-dione
CID 164761326
(4E)-1-(2-hexyldecyl)-4-[[2-hexyldecyl(methyl)amino]-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]-2-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-oxopyrrole-3-carbaldehyde
CID 134405775
16-(2-ethylhexyl)-5,7-bis(3-octylthiophen-2-yl)-6-thia-3,9,16-triazahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2,4,7,9,11,13,18(22),19-nonaene-15,17-dione
CID 132503065
2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160620316
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
2-[5,6-diamino-4-[5-(2-ethylhexyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2-ethylhexyl)thieno[2,3-c]pyrrole-4,6-dione
CID 145018073
3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 59515123
1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098298
5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
CID 132933539
16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 118426781
6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 16717830

Frequently Asked Questions

What is the IUPAC name of 3-[3-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 3-[3-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione (CID 122222572) is 3-[3-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 3-[3-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 3-[3-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione is CCCCCCCCCCCCc1csc(-c2cc(CCCCCCCCCCCC)c(-c3scc4c3C(=O)N(CC(CC)CCCC)C4=O)s2)c1.
What is the InChIKey of 3-[3-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is XSZOPHXPCZVFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H71NO2S3/c1-5-9-12-14-16-18-20-22-24-26-29-37-31-40(50-34-37)41-32-38(30-27-25-23-21-19-17-15-13-10-6-2)43(52-41)44-42-39(35-51-44)45(48)47(46(42)49)33-36(8-4)28-11-7-3/h31-32,34-36H,5-30,33H2,1-4H3.
What are the key properties of 3-[3-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione?
3-[3-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 766.28 g/mol, XLogP of 15.94, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 122222572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).