4-[5-[3,6-didodecyl-5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-methylfuro[3,4-c]furan-3,6-dione

C50H68O4S4 — CID 130316442

IUPAC4-[5-[3,6-didodecyl-5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-methylfuro[3,4-c]furan-3,6-dione
SMILESCCCCCCCCCCCCc1c(-c2ccc(C3=C4C(=O)OC(C)=C4C(=O)O3)s2)sc2c(CCCCCCCCCCCC)c(-c3ccc(C(C)(C)CC)s3)sc12
InChIInChI=1S/C50H68O4S4/c1-7-10-12-14-16-18-20-22-24-26-28-35-44(38-31-30-37(55-38)43-42-41(48(51)54-43)34(4)53-49(42)52)57-47-36(29-27-25-23-21-19-17-15-13-11-8-2)45(58-46(35)47)39-32-33-40(56-39)50(5,6)9-3/h30-33H,7-29H2,1-6H3
InChIKeyDTDXISHQWHRFTK-UHFFFAOYSA-N
MW861.36 g/mol
LogP17.13
Rot. Bonds27

About 4-[5-[3,6-didodecyl-5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-methylfuro[3,4-c]furan-3,6-dione

4-[5-[3,6-didodecyl-5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-methylfuro[3,4-c]furan-3,6-dione (PubChem CID 130316442) has the molecular formula C50H68O4S4 and a molecular weight of 861.36 g/mol. Its IUPAC name is 4-[5-[3,6-didodecyl-5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-methylfuro[3,4-c]furan-3,6-dione.

Molecular Properties

Compound Name4-[5-[3,6-didodecyl-5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-methylfuro[3,4-c]furan-3,6-dione
PubChem CID130316442
Molecular FormulaC50H68O4S4
Molecular Weight861.36 g/mol
Exact Mass860.40
IUPAC Name4-[5-[3,6-didodecyl-5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-methylfuro[3,4-c]furan-3,6-dione
SMILESCCCCCCCCCCCCc1c(-c2ccc(C3=C4C(=O)OC(C)=C4C(=O)O3)s2)sc2c(CCCCCCCCCCCC)c(-c3ccc(C(C)(C)CC)s3)sc12
InChIInChI=1S/C50H68O4S4/c1-7-10-12-14-16-18-20-22-24-26-28-35-44(38-31-30-37(55-38)43-42-41(48(51)54-43)34(4)53-49(42)52)57-47-36(29-27-25-23-21-19-17-15-13-11-8-2)45(58-46(35)47)39-32-33-40(56-39)50(5,6)9-3/h30-33H,7-29H2,1-6H3
InChIKeyDTDXISHQWHRFTK-UHFFFAOYSA-N
XLogP17.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.36
LogP ≤ 517.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[3,6-didodecyl-5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-methylfuro[3,4-c]furan-3,6-dione with MolForge

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Related Compounds

5-[5-[5-(5-tert-butylthiophen-2-yl)-3,6-didodecylthieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-(2-methylbutan-2-yl)-2,6-diphenylpyrrolo[3,4-f]isoindole-3,7-dione
CID 130307771
4-[5-[5,12-di(heptadecyl)-11-(5-methylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1,2,5-trimethylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 163562149
4-[3-hexadecyl-4-[10-(2-hexadecyl-4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-methylfuro[3,4-c]furan-3,6-dione
CID 130313585
3,4-bis(5-dodecylthiophen-2-yl)furan-2,5-dione
CID 122398344
4-[5-(5-heptadecyl-11,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl)thiophen-2-yl]-2,5-dihexadecyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118244428
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-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,4-dioctyl-5-thiophen-2-ylthiophene
CID 59188449
1,6-didecyl-7-methyl-2-(5-methylthiophen-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole
CID 90352310
7,16-di(heptadecyl)-2,6,11-trimethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane
CID 161075629
4-methyl-11-[5-[5-[5-(5-methyl-3-tridecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-tridecylthiophen-2-yl]-5,12-di(tridecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 58084273
5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 58084266
2-[5-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]-3-hexylsulfanyl-5-(2-methylbutan-2-yl)thiophene
CID 71163921

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3,6-didodecyl-5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-methylfuro[3,4-c]furan-3,6-dione?
The IUPAC name of 4-[5-[3,6-didodecyl-5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-methylfuro[3,4-c]furan-3,6-dione (CID 130316442) is 4-[5-[3,6-didodecyl-5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-methylfuro[3,4-c]furan-3,6-dione.
What is the SMILES notation for 4-[5-[3,6-didodecyl-5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-methylfuro[3,4-c]furan-3,6-dione?
The canonical SMILES for 4-[5-[3,6-didodecyl-5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-methylfuro[3,4-c]furan-3,6-dione is CCCCCCCCCCCCc1c(-c2ccc(C3=C4C(=O)OC(C)=C4C(=O)O3)s2)sc2c(CCCCCCCCCCCC)c(-c3ccc(C(C)(C)CC)s3)sc12.
What is the InChIKey of 4-[5-[3,6-didodecyl-5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-methylfuro[3,4-c]furan-3,6-dione?
The InChIKey is DTDXISHQWHRFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68O4S4/c1-7-10-12-14-16-18-20-22-24-26-28-35-44(38-31-30-37(55-38)43-42-41(48(51)54-43)34(4)53-49(42)52)57-47-36(29-27-25-23-21-19-17-15-13-11-8-2)45(58-46(35)47)39-32-33-40(56-39)50(5,6)9-3/h30-33H,7-29H2,1-6H3.
What are the key properties of 4-[5-[3,6-didodecyl-5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-methylfuro[3,4-c]furan-3,6-dione?
4-[5-[3,6-didodecyl-5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-methylfuro[3,4-c]furan-3,6-dione has a molecular weight of 861.36 g/mol, XLogP of 17.13, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3,6-didodecyl-5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-methylfuro[3,4-c]furan-3,6-dione is sourced from PubChem (CID 130316442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).