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

C52H77NO2S4 — CID 118566243

IUPAC4-[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
SMILESCCCCCCCCCCCCc1cc(-c2cc(CCCCCCCCCCCC)c(-c3cc4c(=O)n(CC(CC)CCCC)c(=O)c5cc(C)sc5c4s3)s2)sc1C
InChIInChI=1S/C52H77NO2S4/c1-7-11-14-16-18-20-22-24-26-28-31-41-34-45(57-39(41)6)46-35-42(32-29-27-25-23-21-19-17-15-12-8-2)48(58-46)47-36-44-50(59-47)49-43(33-38(5)56-49)51(54)53(52(44)55)37-40(10-4)30-13-9-3/h33-36,40H,7-32,37H2,1-6H3
InChIKeyPENRSLXQWUJKQL-UHFFFAOYSA-N
MW876.46 g/mol
LogP17.85
Rot. Bonds30

About 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

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 (PubChem CID 118566243) has the molecular formula C52H77NO2S4 and a molecular weight of 876.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID118566243
Molecular FormulaC52H77NO2S4
Molecular Weight876.46 g/mol
Exact Mass875.48
IUPAC Name4-[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
SMILESCCCCCCCCCCCCc1cc(-c2cc(CCCCCCCCCCCC)c(-c3cc4c(=O)n(CC(CC)CCCC)c(=O)c5cc(C)sc5c4s3)s2)sc1C
InChIInChI=1S/C52H77NO2S4/c1-7-11-14-16-18-20-22-24-26-28-31-41-34-45(57-39(41)6)46-35-42(32-29-27-25-23-21-19-17-15-12-8-2)48(58-46)47-36-44-50(59-47)49-43(33-38(5)56-49)51(54)53(52(44)55)37-40(10-4)30-13-9-3/h33-36,40H,7-32,37H2,1-6H3
InChIKeyPENRSLXQWUJKQL-UHFFFAOYSA-N
XLogP17.85
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.46
LogP ≤ 517.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[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-[14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 58401191
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
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
3-dodecyl-2-[(E)-2-[3-dodecyl-5-[3-dodecyl-5-[5-[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-5-methylthiophene
CID 88869859
3-[5-[3-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 121480318
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CID 164730108
2-[[5-[5-[14-[5-[5-[(E)-2-cyano-3-iminoprop-1-enyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]propanedinitrile
CID 118282150
3-[3-dodecyl-5-[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-methyl-6-methylidene-5-nonan-5-ylthieno[3,4-c]pyrrol-4-one
CID 126579816

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCc1cc(-c2cc(CCCCCCCCCCCC)c(-c3cc4c(=O)n(CC(CC)CCCC)c(=O)c5cc(C)sc5c4s3)s2)sc1C.
What is the InChIKey of 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?
The InChIKey is PENRSLXQWUJKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H77NO2S4/c1-7-11-14-16-18-20-22-24-26-28-31-41-34-45(57-39(41)6)46-35-42(32-29-27-25-23-21-19-17-15-12-8-2)48(58-46)47-36-44-50(59-47)49-43(33-38(5)56-49)51(54)53(52(44)55)37-40(10-4)30-13-9-3/h33-36,40H,7-32,37H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 876.46 g/mol, XLogP of 17.85, 30 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118566243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).