4-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole

C94H112F2N4S10 — CID 121465811

IUPAC4-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole
SMILESCCCCCCc1cc(-c2c3cc(-c4cc(F)c(-c5cc6c(-c7ccc(CC(CC)CCCC)s7)c7sc(C)cc7c(-c7ccc(CC(CC)CCCC)s7)c6s5)c5nsnc45)sc3c(-c3cc(CCCCCC)c(CC(CC)CCCC)s3)c3cc(-c4cc(F)c(C)c5nsnc45)sc23)sc1CC(CC)CCCC
InChIInChI=1S/C94H112F2N4S10/c1-13-23-29-31-37-61-48-79(104-75(61)46-59(21-9)35-27-17-5)84-68-52-77(65-50-71(95)56(12)87-88(65)98-109-97-87)106-93(68)85(80-49-62(38-32-30-24-14-2)76(105-80)47-60(22-10)36-28-18-6)69-53-78(107-94(69)84)66-51-72(96)86(90-89(66)99-110-100-90)81-54-70-83(74-42-40-64(103-74)45-58(20-8)34-26-16-4)91-67(43-55(11)101-91)82(92(70)108-81)73-41-39-63(102-73)44-57(19-7)33-25-15-3/h39-43,48-54,57-60H,13-38,44-47H2,1-12H3
InChIKeyFENYXGXDHRDUEI-UHFFFAOYSA-N
MW1656.62 g/mol
LogP34.65
Rot. Bonds41

About 4-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole

4-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole (PubChem CID 121465811) has the molecular formula C94H112F2N4S10 and a molecular weight of 1656.62 g/mol. Its IUPAC name is 4-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole
PubChem CID121465811
Molecular FormulaC94H112F2N4S10
Molecular Weight1656.62 g/mol
Exact Mass1654.61
IUPAC Name4-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole
SMILESCCCCCCc1cc(-c2c3cc(-c4cc(F)c(-c5cc6c(-c7ccc(CC(CC)CCCC)s7)c7sc(C)cc7c(-c7ccc(CC(CC)CCCC)s7)c6s5)c5nsnc45)sc3c(-c3cc(CCCCCC)c(CC(CC)CCCC)s3)c3cc(-c4cc(F)c(C)c5nsnc45)sc23)sc1CC(CC)CCCC
InChIInChI=1S/C94H112F2N4S10/c1-13-23-29-31-37-61-48-79(104-75(61)46-59(21-9)35-27-17-5)84-68-52-77(65-50-71(95)56(12)87-88(65)98-109-97-87)106-93(68)85(80-49-62(38-32-30-24-14-2)76(105-80)47-60(22-10)36-28-18-6)69-53-78(107-94(69)84)66-51-72(96)86(90-89(66)99-110-100-90)81-54-70-83(74-42-40-64(103-74)45-58(20-8)34-26-16-4)91-67(43-55(11)101-91)82(92(70)108-81)73-41-39-63(102-73)44-57(19-7)33-25-15-3/h39-43,48-54,57-60H,13-38,44-47H2,1-12H3
InChIKeyFENYXGXDHRDUEI-UHFFFAOYSA-N
XLogP34.65
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds41
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001656.62
LogP ≤ 534.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole (CID 121465811) is 4-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole is CCCCCCc1cc(-c2c3cc(-c4cc(F)c(-c5cc6c(-c7ccc(CC(CC)CCCC)s7)c7sc(C)cc7c(-c7ccc(CC(CC)CCCC)s7)c6s5)c5nsnc45)sc3c(-c3cc(CCCCCC)c(CC(CC)CCCC)s3)c3cc(-c4cc(F)c(C)c5nsnc45)sc23)sc1CC(CC)CCCC.
What is the InChIKey of 4-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole?
The InChIKey is FENYXGXDHRDUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H112F2N4S10/c1-13-23-29-31-37-61-48-79(104-75(61)46-59(21-9)35-27-17-5)84-68-52-77(65-50-71(95)56(12)87-88(65)98-109-97-87)106-93(68)85(80-49-62(38-32-30-24-14-2)76(105-80)47-60(22-10)36-28-18-6)69-53-78(107-94(69)84)66-51-72(96)86(90-89(66)99-110-100-90)81-54-70-83(74-42-40-64(103-74)45-58(20-8)34-26-16-4)91-67(43-55(11)101-91)82(92(70)108-81)73-41-39-63(102-73)44-57(19-7)33-25-15-3/h39-43,48-54,57-60H,13-38,44-47H2,1-12H3.
What are the key properties of 4-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole?
4-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole has a molecular weight of 1656.62 g/mol, XLogP of 34.65, 41 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 121465811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).