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

C88H116F2N4S8 — CID 121465808

IUPAC4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-7-[4-decyl-5-[3-decyl-5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCc1cc(-c2cc(F)c(C)c3nsnc23)sc1-c1sc(-c2cc(F)c(-c3cc4c(-c5cc(CCCCCC)c(CC(CC)CCCC)s5)c5sc(C)cc5c(-c5cc(CCCCCC)c(CC(CC)CCCC)s5)c4s3)c3nsnc23)cc1CCCCCCCCCC
InChIInChI=1S/C88H116F2N4S8/c1-11-19-25-29-31-33-35-39-45-63-52-73(65-54-69(89)58(10)81-82(65)92-101-91-81)98-85(63)86-64(46-40-36-34-32-30-26-20-12-2)53-74(99-86)66-55-70(90)80(84-83(66)93-102-94-84)77-56-68-79(76-51-62(44-38-28-22-14-4)72(97-76)49-60(18-8)42-24-16-6)87-67(47-57(9)95-87)78(88(68)100-77)75-50-61(43-37-27-21-13-3)71(96-75)48-59(17-7)41-23-15-5/h47,50-56,59-60H,11-46,48-49H2,1-10H3
InChIKeyHBJIATCSJYGMRV-UHFFFAOYSA-N
MW1524.46 g/mol
LogP32.40
Rot. Bonds46

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

4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-7-[4-decyl-5-[3-decyl-5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole (PubChem CID 121465808) has the molecular formula C88H116F2N4S8 and a molecular weight of 1524.46 g/mol. Its IUPAC name is 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-7-[4-decyl-5-[3-decyl-5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-7-[4-decyl-5-[3-decyl-5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
PubChem CID121465808
Molecular FormulaC88H116F2N4S8
Molecular Weight1524.46 g/mol
Exact Mass1522.69
IUPAC Name4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-7-[4-decyl-5-[3-decyl-5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCc1cc(-c2cc(F)c(C)c3nsnc23)sc1-c1sc(-c2cc(F)c(-c3cc4c(-c5cc(CCCCCC)c(CC(CC)CCCC)s5)c5sc(C)cc5c(-c5cc(CCCCCC)c(CC(CC)CCCC)s5)c4s3)c3nsnc23)cc1CCCCCCCCCC
InChIInChI=1S/C88H116F2N4S8/c1-11-19-25-29-31-33-35-39-45-63-52-73(65-54-69(89)58(10)81-82(65)92-101-91-81)98-85(63)86-64(46-40-36-34-32-30-26-20-12-2)53-74(99-86)66-55-70(90)80(84-83(66)93-102-94-84)77-56-68-79(76-51-62(44-38-28-22-14-4)72(97-76)49-60(18-8)42-24-16-6)87-67(47-57(9)95-87)78(88(68)100-77)75-50-61(43-37-27-21-13-3)71(96-75)48-59(17-7)41-23-15-5/h47,50-56,59-60H,11-46,48-49H2,1-10H3
InChIKeyHBJIATCSJYGMRV-UHFFFAOYSA-N
XLogP32.40
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds46
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001524.46
LogP ≤ 532.40
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]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-7-[4-decyl-5-[3-decyl-5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-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]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-7-[4-decyl-5-[3-decyl-5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole?
The IUPAC name of 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-7-[4-decyl-5-[3-decyl-5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole (CID 121465808) is 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-7-[4-decyl-5-[3-decyl-5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-7-[4-decyl-5-[3-decyl-5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-7-[4-decyl-5-[3-decyl-5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole is CCCCCCCCCCc1cc(-c2cc(F)c(C)c3nsnc23)sc1-c1sc(-c2cc(F)c(-c3cc4c(-c5cc(CCCCCC)c(CC(CC)CCCC)s5)c5sc(C)cc5c(-c5cc(CCCCCC)c(CC(CC)CCCC)s5)c4s3)c3nsnc23)cc1CCCCCCCCCC.
What is the InChIKey of 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-7-[4-decyl-5-[3-decyl-5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole?
The InChIKey is HBJIATCSJYGMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H116F2N4S8/c1-11-19-25-29-31-33-35-39-45-63-52-73(65-54-69(89)58(10)81-82(65)92-101-91-81)98-85(63)86-64(46-40-36-34-32-30-26-20-12-2)53-74(99-86)66-55-70(90)80(84-83(66)93-102-94-84)77-56-68-79(76-51-62(44-38-28-22-14-4)72(97-76)49-60(18-8)42-24-16-6)87-67(47-57(9)95-87)78(88(68)100-77)75-50-61(43-37-27-21-13-3)71(96-75)48-59(17-7)41-23-15-5/h47,50-56,59-60H,11-46,48-49H2,1-10H3.
What are the key properties of 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-7-[4-decyl-5-[3-decyl-5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole?
4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-7-[4-decyl-5-[3-decyl-5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole has a molecular weight of 1524.46 g/mol, XLogP of 32.40, 46 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]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-7-[4-decyl-5-[3-decyl-5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 121465808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).