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

C84H108F2N4S8 — CID 121465810

IUPAC4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-(5-methyl-3-octylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole
SMILESCCCCCCCCc1cc(C)sc1-c1sc(-c2c(F)cc(-c3cc4c(-c5cc(CCCCCC)c(CC(CC)CCCC)s5)c5sc(-c6cc(F)c(C)c7nsnc67)cc5c(-c5cc(CCCCCC)c(CC(CC)CCCC)s5)c4s3)c3nsnc23)cc1CCCCCCCC
InChIInChI=1S/C84H108F2N4S8/c1-11-19-25-29-31-35-41-59-43-53(9)91-81(59)82-60(42-36-32-30-26-20-12-2)48-73(96-82)76-66(86)50-62(79-80(76)90-98-89-79)70-52-64-75(72-47-58(40-34-28-22-14-4)68(93-72)45-56(18-8)38-24-16-6)83-63(51-69(94-83)61-49-65(85)54(10)77-78(61)88-97-87-77)74(84(64)95-70)71-46-57(39-33-27-21-13-3)67(92-71)44-55(17-7)37-23-15-5/h43,46-52,55-56H,11-42,44-45H2,1-10H3
InChIKeyUEWBAALVLSPNPP-UHFFFAOYSA-N
MW1468.35 g/mol
LogP30.84
Rot. Bonds42

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

4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-(5-methyl-3-octylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole (PubChem CID 121465810) has the molecular formula C84H108F2N4S8 and a molecular weight of 1468.35 g/mol. Its IUPAC name is 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-(5-methyl-3-octylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-(5-methyl-3-octylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole
PubChem CID121465810
Molecular FormulaC84H108F2N4S8
Molecular Weight1468.35 g/mol
Exact Mass1466.63
IUPAC Name4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-(5-methyl-3-octylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole
SMILESCCCCCCCCc1cc(C)sc1-c1sc(-c2c(F)cc(-c3cc4c(-c5cc(CCCCCC)c(CC(CC)CCCC)s5)c5sc(-c6cc(F)c(C)c7nsnc67)cc5c(-c5cc(CCCCCC)c(CC(CC)CCCC)s5)c4s3)c3nsnc23)cc1CCCCCCCC
InChIInChI=1S/C84H108F2N4S8/c1-11-19-25-29-31-35-41-59-43-53(9)91-81(59)82-60(42-36-32-30-26-20-12-2)48-73(96-82)76-66(86)50-62(79-80(76)90-98-89-79)70-52-64-75(72-47-58(40-34-28-22-14-4)68(93-72)45-56(18-8)38-24-16-6)83-63(51-69(94-83)61-49-65(85)54(10)77-78(61)88-97-87-77)74(84(64)95-70)71-46-57(39-33-27-21-13-3)67(92-71)44-55(17-7)37-23-15-5/h43,46-52,55-56H,11-42,44-45H2,1-10H3
InChIKeyUEWBAALVLSPNPP-UHFFFAOYSA-N
XLogP30.84
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001468.35
LogP ≤ 530.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-(5-methyl-3-octylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-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-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-(5-methyl-3-octylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-(5-methyl-3-octylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole (CID 121465810) is 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-(5-methyl-3-octylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-(5-methyl-3-octylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-(5-methyl-3-octylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole is CCCCCCCCc1cc(C)sc1-c1sc(-c2c(F)cc(-c3cc4c(-c5cc(CCCCCC)c(CC(CC)CCCC)s5)c5sc(-c6cc(F)c(C)c7nsnc67)cc5c(-c5cc(CCCCCC)c(CC(CC)CCCC)s5)c4s3)c3nsnc23)cc1CCCCCCCC.
What is the InChIKey of 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-(5-methyl-3-octylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole?
The InChIKey is UEWBAALVLSPNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H108F2N4S8/c1-11-19-25-29-31-35-41-59-43-53(9)91-81(59)82-60(42-36-32-30-26-20-12-2)48-73(96-82)76-66(86)50-62(79-80(76)90-98-89-79)70-52-64-75(72-47-58(40-34-28-22-14-4)68(93-72)45-56(18-8)38-24-16-6)83-63(51-69(94-83)61-49-65(85)54(10)77-78(61)88-97-87-77)74(84(64)95-70)71-46-57(39-33-27-21-13-3)67(92-71)44-55(17-7)37-23-15-5/h43,46-52,55-56H,11-42,44-45H2,1-10H3.
What are the key properties of 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-(5-methyl-3-octylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole?
4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-(5-methyl-3-octylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole has a molecular weight of 1468.35 g/mol, XLogP of 30.84, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-(5-methyl-3-octylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 121465810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).