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

C64H74F2N4S7 — CID 121465809

IUPAC4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-7-[5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCc1cc(-c2c3cc(-c4c(F)cc(-c5ccc(-c6cc(F)c(C)c7nsnc67)s5)c5nsnc45)sc3c(-c3cc(CCCCCC)c(CC(CC)CCCC)s3)c3cc(C)sc23)sc1CC(CC)CCCC
InChIInChI=1S/C64H74F2N4S7/c1-9-15-19-21-25-41-32-53(73-51(41)30-39(13-5)23-17-11-3)56-45-29-37(7)71-63(45)57(54-33-42(26-22-20-16-10-2)52(74-54)31-40(14-6)24-18-12-4)46-36-55(75-64(46)56)58-48(66)35-44(61-62(58)70-77-69-61)50-28-27-49(72-50)43-34-47(65)38(8)59-60(43)68-76-67-59/h27-29,32-36,39-40H,9-26,30-31H2,1-8H3
InChIKeyDLGSIFXXBMGAAX-UHFFFAOYSA-N
MW1161.79 g/mol
LogP23.30
Rot. Bonds27

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

4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-7-[5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 121465809) has the molecular formula C64H74F2N4S7 and a molecular weight of 1161.79 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]-5-fluoro-7-[5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-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]-5-fluoro-7-[5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID121465809
Molecular FormulaC64H74F2N4S7
Molecular Weight1161.79 g/mol
Exact Mass1160.39
IUPAC Name4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-7-[5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCc1cc(-c2c3cc(-c4c(F)cc(-c5ccc(-c6cc(F)c(C)c7nsnc67)s5)c5nsnc45)sc3c(-c3cc(CCCCCC)c(CC(CC)CCCC)s3)c3cc(C)sc23)sc1CC(CC)CCCC
InChIInChI=1S/C64H74F2N4S7/c1-9-15-19-21-25-41-32-53(73-51(41)30-39(13-5)23-17-11-3)56-45-29-37(7)71-63(45)57(54-33-42(26-22-20-16-10-2)52(74-54)31-40(14-6)24-18-12-4)46-36-55(75-64(46)56)58-48(66)35-44(61-62(58)70-77-69-61)50-28-27-49(72-50)43-34-47(65)38(8)59-60(43)68-76-67-59/h27-29,32-36,39-40H,9-26,30-31H2,1-8H3
InChIKeyDLGSIFXXBMGAAX-UHFFFAOYSA-N
XLogP23.30
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.79
LogP ≤ 523.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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]-5-fluoro-7-[5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-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]-5-fluoro-7-[5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-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]-5-fluoro-7-[5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 121465809) is 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-7-[5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-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]-5-fluoro-7-[5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-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]-5-fluoro-7-[5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCc1cc(-c2c3cc(-c4c(F)cc(-c5ccc(-c6cc(F)c(C)c7nsnc67)s5)c5nsnc45)sc3c(-c3cc(CCCCCC)c(CC(CC)CCCC)s3)c3cc(C)sc23)sc1CC(CC)CCCC.
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]-5-fluoro-7-[5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is DLGSIFXXBMGAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H74F2N4S7/c1-9-15-19-21-25-41-32-53(73-51(41)30-39(13-5)23-17-11-3)56-45-29-37(7)71-63(45)57(54-33-42(26-22-20-16-10-2)52(74-54)31-40(14-6)24-18-12-4)46-36-55(75-64(46)56)58-48(66)35-44(61-62(58)70-77-69-61)50-28-27-49(72-50)43-34-47(65)38(8)59-60(43)68-76-67-59/h27-29,32-36,39-40H,9-26,30-31H2,1-8H3.
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]-5-fluoro-7-[5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-fluoro-7-[5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1161.79 g/mol, XLogP of 23.30, 27 rotatable bonds, 0 hydrogen bond donors, and 11 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]-5-fluoro-7-[5-(6-fluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 121465809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).