2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole

C38H48Br2S4 — CID 155668259

IUPAC2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
SMILESCCCCCCC(CC)Cc1ccc(-c2c3cc(Br)sc3c(-c3ccc(CC(CC)CCCCCC)s3)c3cc(Br)sc23)s1
InChIInChI=1S/C38H48Br2S4/c1-5-9-11-13-15-25(7-3)21-27-17-19-31(41-27)35-29-23-33(39)44-38(29)36(30-24-34(40)43-37(30)35)32-20-18-28(42-32)22-26(8-4)16-14-12-10-6-2/h17-20,23-26H,5-16,21-22H2,1-4H3
InChIKeyMDYWONBTEOASGL-UHFFFAOYSA-N
MW792.88 g/mol
LogP16.18
Rot. Bonds18

About 2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole

2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole (PubChem CID 155668259) has the molecular formula C38H48Br2S4 and a molecular weight of 792.88 g/mol. Its IUPAC name is 2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
PubChem CID155668259
Molecular FormulaC38H48Br2S4
Molecular Weight792.88 g/mol
Exact Mass790.10
IUPAC Name2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
SMILESCCCCCCC(CC)Cc1ccc(-c2c3cc(Br)sc3c(-c3ccc(CC(CC)CCCCCC)s3)c3cc(Br)sc23)s1
InChIInChI=1S/C38H48Br2S4/c1-5-9-11-13-15-25(7-3)21-27-17-19-31(41-27)35-29-23-33(39)44-38(29)36(30-24-34(40)43-37(30)35)32-20-18-28(42-32)22-26(8-4)16-14-12-10-6-2/h17-20,23-26H,5-16,21-22H2,1-4H3
InChIKeyMDYWONBTEOASGL-UHFFFAOYSA-N
XLogP16.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.88
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole with MolForge

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Related Compounds

2-bromo-5-[5-[5-[5-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746553
4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 127255921
4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole
CID 58098925
[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-7-yl]-trimethylstannane
CID 177402550
1-[4-bromo-6-[2-[4-bromo-2-(2-ethylhexanoyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophen-2-yl]-2-ethylhexan-1-one
CID 118411280
2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene
CID 24746555
2-[5-[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-fluorothiophen-2-yl]-4-fluorothiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-6-[4-(2-butyloctyl)-5-[5-[5-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-3-fluorothiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 166025771
(Z)-3-[2-[(Z)-2-cyano-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-2-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile
CID 102341574
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
2,6-dibromo-4-[5-(bromomethyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole
CID 122370041
4-[5-[2-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-methylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-methylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118406611
3-[5-[6-[5-[3-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-(5-methylthiophen-2-yl)thieno[3,4-c]pyrrole-4,6-dione
CID 164730108

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole?
The IUPAC name of 2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole (CID 155668259) is 2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole?
The canonical SMILES for 2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole is CCCCCCC(CC)Cc1ccc(-c2c3cc(Br)sc3c(-c3ccc(CC(CC)CCCCCC)s3)c3cc(Br)sc23)s1.
What is the InChIKey of 2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole?
The InChIKey is MDYWONBTEOASGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48Br2S4/c1-5-9-11-13-15-25(7-3)21-27-17-19-31(41-27)35-29-23-33(39)44-38(29)36(30-24-34(40)43-37(30)35)32-20-18-28(42-32)22-26(8-4)16-14-12-10-6-2/h17-20,23-26H,5-16,21-22H2,1-4H3.
What are the key properties of 2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole?
2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole has a molecular weight of 792.88 g/mol, XLogP of 16.18, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 155668259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).