2,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-4λ4,10λ4-dithiatricyclo[7.3.0.03,7]dodeca-1,3,4,5,7,9,10,11-octaene

C38H40S6 — CID 122393562

IUPAC2,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-4λ4,10λ4-dithiatricyclo[7.3.0.03,7]dodeca-1,3,4,5,7,9,10,11-octaene
SMILESCCCCC(CC)Cc1cc2sc(-c3c4c(c(-c5cc6sc(CC(CC)CCCC)cc6s5)c5c3=S=C=C5)=S=C=C4)cc2s1
InChIInChI=1S/C38H40S6/c1-5-9-11-23(7-3)17-25-19-29-31(41-25)21-33(43-29)35-27-13-15-40-38(27)36(28-14-16-39-37(28)35)34-22-32-30(44-34)20-26(42-32)18-24(8-4)12-10-6-2/h13-14,19-24H,5-12,17-18H2,1-4H3
InChIKeyKXSAKTRICOUAAS-UHFFFAOYSA-N
MW689.14 g/mol
LogP13.91
Rot. Bonds14

About 2,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-4λ4,10λ4-dithiatricyclo[7.3.0.03,7]dodeca-1,3,4,5,7,9,10,11-octaene

2,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-4λ4,10λ4-dithiatricyclo[7.3.0.03,7]dodeca-1,3,4,5,7,9,10,11-octaene (PubChem CID 122393562) has the molecular formula C38H40S6 and a molecular weight of 689.14 g/mol. Its IUPAC name is 2,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-4λ4,10λ4-dithiatricyclo[7.3.0.03,7]dodeca-1,3,4,5,7,9,10,11-octaene.

Molecular Properties

Compound Name2,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-4λ4,10λ4-dithiatricyclo[7.3.0.03,7]dodeca-1,3,4,5,7,9,10,11-octaene
PubChem CID122393562
Molecular FormulaC38H40S6
Molecular Weight689.14 g/mol
Exact Mass688.15
IUPAC Name2,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-4λ4,10λ4-dithiatricyclo[7.3.0.03,7]dodeca-1,3,4,5,7,9,10,11-octaene
SMILESCCCCC(CC)Cc1cc2sc(-c3c4c(c(-c5cc6sc(CC(CC)CCCC)cc6s5)c5c3=S=C=C5)=S=C=C4)cc2s1
InChIInChI=1S/C38H40S6/c1-5-9-11-23(7-3)17-25-19-29-31(41-25)21-33(43-29)35-27-13-15-40-38(27)36(28-14-16-39-37(28)35)34-22-32-30(44-34)20-26(42-32)18-24(8-4)12-10-6-2/h13-14,19-24H,5-12,17-18H2,1-4H3
InChIKeyKXSAKTRICOUAAS-UHFFFAOYSA-N
XLogP13.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.14
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-4λ4,10λ4-dithiatricyclo[7.3.0.03,7]dodeca-1,3,4,5,7,9,10,11-octaene with MolForge

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Related Compounds

4-bromo-7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 146288486
7-(2-ethylhexyl)-4,10-bis[4-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 146288531
4,7-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-5-N,5-N,6-N,6-N-tetramethyl-2,1,3-benzothiadiazole-5,6-diamine
CID 167359382
ethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol
CID 144587984
5,7-bis(2-ethylhexyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione
CID 171055523
2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 155668259
5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
CID 132933539
3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine
CID 102264975
(Z)-3-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-6-(2-ethylhexyl)thieno[3,2-b]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 169051786
1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
CID 131637875
3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol
CID 147295645
4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-dimethyl-4,8-dihydrothieno[2,3-f][1]benzothiole
CID 166497999

Frequently Asked Questions

What is the IUPAC name of 2,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-4λ4,10λ4-dithiatricyclo[7.3.0.03,7]dodeca-1,3,4,5,7,9,10,11-octaene?
The IUPAC name of 2,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-4λ4,10λ4-dithiatricyclo[7.3.0.03,7]dodeca-1,3,4,5,7,9,10,11-octaene (CID 122393562) is 2,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-4λ4,10λ4-dithiatricyclo[7.3.0.03,7]dodeca-1,3,4,5,7,9,10,11-octaene.
What is the SMILES notation for 2,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-4λ4,10λ4-dithiatricyclo[7.3.0.03,7]dodeca-1,3,4,5,7,9,10,11-octaene?
The canonical SMILES for 2,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-4λ4,10λ4-dithiatricyclo[7.3.0.03,7]dodeca-1,3,4,5,7,9,10,11-octaene is CCCCC(CC)Cc1cc2sc(-c3c4c(c(-c5cc6sc(CC(CC)CCCC)cc6s5)c5c3=S=C=C5)=S=C=C4)cc2s1.
What is the InChIKey of 2,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-4λ4,10λ4-dithiatricyclo[7.3.0.03,7]dodeca-1,3,4,5,7,9,10,11-octaene?
The InChIKey is KXSAKTRICOUAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40S6/c1-5-9-11-23(7-3)17-25-19-29-31(41-25)21-33(43-29)35-27-13-15-40-38(27)36(28-14-16-39-37(28)35)34-22-32-30(44-34)20-26(42-32)18-24(8-4)12-10-6-2/h13-14,19-24H,5-12,17-18H2,1-4H3.
What are the key properties of 2,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-4λ4,10λ4-dithiatricyclo[7.3.0.03,7]dodeca-1,3,4,5,7,9,10,11-octaene?
2,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-4λ4,10λ4-dithiatricyclo[7.3.0.03,7]dodeca-1,3,4,5,7,9,10,11-octaene has a molecular weight of 689.14 g/mol, XLogP of 13.91, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-4λ4,10λ4-dithiatricyclo[7.3.0.03,7]dodeca-1,3,4,5,7,9,10,11-octaene is sourced from PubChem (CID 122393562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).