4-[4-dodecyl-5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-1-methylthieno[3,4-c]thiophene-3,6-dione

C40H58O2S4 — CID 130313583

IUPAC4-[4-dodecyl-5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-1-methylthieno[3,4-c]thiophene-3,6-dione
SMILESCCCCCCCCCCCCc1cc(C)sc1-c1sc(C2=C3C(=O)SC(C)=C3C(=O)S2)cc1CCCCCCCCCCCC
InChIInChI=1S/C40H58O2S4/c1-5-7-9-11-13-15-17-19-21-23-25-31-27-29(3)43-36(31)37-32(26-24-22-20-18-16-14-12-10-8-6-2)28-33(45-37)38-35-34(39(41)46-38)30(4)44-40(35)42/h27-28H,5-26H2,1-4H3
InChIKeyBKYQOOZVQMAANS-UHFFFAOYSA-N
MW699.17 g/mol
LogP14.24
Rot. Bonds24

About 4-[4-dodecyl-5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-1-methylthieno[3,4-c]thiophene-3,6-dione

4-[4-dodecyl-5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-1-methylthieno[3,4-c]thiophene-3,6-dione (PubChem CID 130313583) has the molecular formula C40H58O2S4 and a molecular weight of 699.17 g/mol. Its IUPAC name is 4-[4-dodecyl-5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-1-methylthieno[3,4-c]thiophene-3,6-dione.

Molecular Properties

Compound Name4-[4-dodecyl-5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-1-methylthieno[3,4-c]thiophene-3,6-dione
PubChem CID130313583
Molecular FormulaC40H58O2S4
Molecular Weight699.17 g/mol
Exact Mass698.33
IUPAC Name4-[4-dodecyl-5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-1-methylthieno[3,4-c]thiophene-3,6-dione
SMILESCCCCCCCCCCCCc1cc(C)sc1-c1sc(C2=C3C(=O)SC(C)=C3C(=O)S2)cc1CCCCCCCCCCCC
InChIInChI=1S/C40H58O2S4/c1-5-7-9-11-13-15-17-19-21-23-25-31-27-29(3)43-36(31)37-32(26-24-22-20-18-16-14-12-10-8-6-2)28-33(45-37)38-35-34(39(41)46-38)30(4)44-40(35)42/h27-28H,5-26H2,1-4H3
InChIKeyBKYQOOZVQMAANS-UHFFFAOYSA-N
XLogP14.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.17
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 4-[4-dodecyl-5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-1-methylthieno[3,4-c]thiophene-3,6-dione with MolForge

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Related Compounds

1-methyl-4-[5-[7-[5-(2-methylbutan-2-yl)-3-tetradecylthiophen-2-yl]pyren-2-yl]-4-tetradecylthiophen-2-yl]thieno[3,4-c]thiophene-3,6-dione
CID 130316441
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
(2Z)-2-[4-[4-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-phenyl-1,3-dithiol-2-ylidene]-4-methyl-5-phenyl-1,3-dithiole
CID 58225654
3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 101128225
3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 23522605
2-(4,5-dimethylthiophen-2-yl)-3-hexyl-5-methylthiophene
CID 23398510
3-decyl-2-[5-[5-[3-decyl-5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;3-dodecyl-2-[5-[5-[3-dodecyl-5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylphenyl)-3-octylthiophene
CID 90958689
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
4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 58121547
3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 58121713
3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-[3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylphenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
CID 88975831
3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638

Frequently Asked Questions

What is the IUPAC name of 4-[4-dodecyl-5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-1-methylthieno[3,4-c]thiophene-3,6-dione?
The IUPAC name of 4-[4-dodecyl-5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-1-methylthieno[3,4-c]thiophene-3,6-dione (CID 130313583) is 4-[4-dodecyl-5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-1-methylthieno[3,4-c]thiophene-3,6-dione.
What is the SMILES notation for 4-[4-dodecyl-5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-1-methylthieno[3,4-c]thiophene-3,6-dione?
The canonical SMILES for 4-[4-dodecyl-5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-1-methylthieno[3,4-c]thiophene-3,6-dione is CCCCCCCCCCCCc1cc(C)sc1-c1sc(C2=C3C(=O)SC(C)=C3C(=O)S2)cc1CCCCCCCCCCCC.
What is the InChIKey of 4-[4-dodecyl-5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-1-methylthieno[3,4-c]thiophene-3,6-dione?
The InChIKey is BKYQOOZVQMAANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O2S4/c1-5-7-9-11-13-15-17-19-21-23-25-31-27-29(3)43-36(31)37-32(26-24-22-20-18-16-14-12-10-8-6-2)28-33(45-37)38-35-34(39(41)46-38)30(4)44-40(35)42/h27-28H,5-26H2,1-4H3.
What are the key properties of 4-[4-dodecyl-5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-1-methylthieno[3,4-c]thiophene-3,6-dione?
4-[4-dodecyl-5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-1-methylthieno[3,4-c]thiophene-3,6-dione has a molecular weight of 699.17 g/mol, XLogP of 14.24, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-dodecyl-5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-1-methylthieno[3,4-c]thiophene-3,6-dione is sourced from PubChem (CID 130313583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).