4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-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

C88H110F2N4S9 — CID 121465813

IUPAC4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-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-c1ccc(-c2sc(-c3c(F)cc(-c4cc5c(-c6cc(CCCCCC)c(CC(CC)CCCC)s6)c6sc(-c7cc(F)c(C)c8nsnc78)cc6c(-c6cc(CCCCCC)c(CC(CC)CCCC)s6)c5s4)c4nsnc34)cc2CCCCCCCC)s1
InChIInChI=1S/C88H110F2N4S9/c1-11-19-25-29-31-35-41-61-45-55(9)95-85(61)69-43-44-70(96-69)86-62(42-36-32-30-26-20-12-2)50-77(101-86)80-68(90)52-64(83-84(80)94-103-93-83)74-54-66-79(76-49-60(40-34-28-22-14-4)72(98-76)47-58(18-8)38-24-16-6)87-65(53-73(99-87)63-51-67(89)56(10)81-82(63)92-102-91-81)78(88(66)100-74)75-48-59(39-33-27-21-13-3)71(97-75)46-57(17-7)37-23-15-5/h43-45,48-54,57-58H,11-42,46-47H2,1-10H3
InChIKeyFQEYFJSDWOKURZ-UHFFFAOYSA-N
MW1550.47 g/mol
LogP32.57
Rot. Bonds43

About 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-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-(5-methyl-3-octylthiophen-2-yl)thiophen-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 121465813) has the molecular formula C88H110F2N4S9 and a molecular weight of 1550.47 g/mol. Its IUPAC name is 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-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-(5-methyl-3-octylthiophen-2-yl)thiophen-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 CID121465813
Molecular FormulaC88H110F2N4S9
Molecular Weight1550.47 g/mol
Exact Mass1548.62
IUPAC Name4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-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-c1ccc(-c2sc(-c3c(F)cc(-c4cc5c(-c6cc(CCCCCC)c(CC(CC)CCCC)s6)c6sc(-c7cc(F)c(C)c8nsnc78)cc6c(-c6cc(CCCCCC)c(CC(CC)CCCC)s6)c5s4)c4nsnc34)cc2CCCCCCCC)s1
InChIInChI=1S/C88H110F2N4S9/c1-11-19-25-29-31-35-41-61-45-55(9)95-85(61)69-43-44-70(96-69)86-62(42-36-32-30-26-20-12-2)50-77(101-86)80-68(90)52-64(83-84(80)94-103-93-83)74-54-66-79(76-49-60(40-34-28-22-14-4)72(98-76)47-58(18-8)38-24-16-6)87-65(53-73(99-87)63-51-67(89)56(10)81-82(63)92-102-91-81)78(88(66)100-74)75-48-59(39-33-27-21-13-3)71(97-75)46-57(17-7)37-23-15-5/h43-45,48-54,57-58H,11-42,46-47H2,1-10H3
InChIKeyFQEYFJSDWOKURZ-UHFFFAOYSA-N
XLogP32.57
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds43
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001550.47
LogP ≤ 532.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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-(5-methyl-3-octylthiophen-2-yl)thiophen-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-(5-methyl-3-octylthiophen-2-yl)thiophen-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-(5-methyl-3-octylthiophen-2-yl)thiophen-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 121465813) is 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-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-(5-methyl-3-octylthiophen-2-yl)thiophen-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-(5-methyl-3-octylthiophen-2-yl)thiophen-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-c1ccc(-c2sc(-c3c(F)cc(-c4cc5c(-c6cc(CCCCCC)c(CC(CC)CCCC)s6)c6sc(-c7cc(F)c(C)c8nsnc78)cc6c(-c6cc(CCCCCC)c(CC(CC)CCCC)s6)c5s4)c4nsnc34)cc2CCCCCCCC)s1.
What is the InChIKey of 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-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 FQEYFJSDWOKURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H110F2N4S9/c1-11-19-25-29-31-35-41-61-45-55(9)95-85(61)69-43-44-70(96-69)86-62(42-36-32-30-26-20-12-2)50-77(101-86)80-68(90)52-64(83-84(80)94-103-93-83)74-54-66-79(76-49-60(40-34-28-22-14-4)72(98-76)47-58(18-8)38-24-16-6)87-65(53-73(99-87)63-51-67(89)56(10)81-82(63)92-102-91-81)78(88(66)100-74)75-48-59(39-33-27-21-13-3)71(97-75)46-57(17-7)37-23-15-5/h43-45,48-54,57-58H,11-42,46-47H2,1-10H3.
What are the key properties of 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-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-(5-methyl-3-octylthiophen-2-yl)thiophen-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 1550.47 g/mol, XLogP of 32.57, 43 rotatable bonds, 0 hydrogen bond donors, and 13 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-(5-methyl-3-octylthiophen-2-yl)thiophen-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 121465813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).