4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-(9-heptadecan-9-yl-7-methylcarbazol-2-yl)-2,1,3-benzothiadiazol-7-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole

C89H113F2N5S6 — CID 121465814

IUPAC4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-(9-heptadecan-9-yl-7-methylcarbazol-2-yl)-2,1,3-benzothiadiazol-7-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(C)ccc2c2ccc(-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)cc21
InChIInChI=1S/C89H113F2N5S6/c1-11-19-25-29-31-35-41-64(42-36-32-30-26-20-12-2)96-73-47-57(9)43-45-65(73)66-46-44-63(50-74(66)96)81-72(91)54-68(86-87(81)95-102-94-86)78-56-70-83(80-52-62(40-34-28-22-14-4)76(98-80)49-60(18-8)38-24-16-6)88-69(55-77(99-88)67-53-71(90)58(10)84-85(67)93-101-92-84)82(89(70)100-78)79-51-61(39-33-27-21-13-3)75(97-79)48-59(17-7)37-23-15-5/h43-47,50-56,59-60,64H,11-42,48-49H2,1-10H3
InChIKeyURUFGQSZCWOCTA-UHFFFAOYSA-N
MW1483.32 g/mol
LogP31.39
Rot. Bonds42

About 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-(9-heptadecan-9-yl-7-methylcarbazol-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-(9-heptadecan-9-yl-7-methylcarbazol-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 121465814) has the molecular formula C89H113F2N5S6 and a molecular weight of 1483.32 g/mol. Its IUPAC name is 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-(9-heptadecan-9-yl-7-methylcarbazol-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-(9-heptadecan-9-yl-7-methylcarbazol-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 CID121465814
Molecular FormulaC89H113F2N5S6
Molecular Weight1483.32 g/mol
Exact Mass1481.73
IUPAC Name4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-(9-heptadecan-9-yl-7-methylcarbazol-2-yl)-2,1,3-benzothiadiazol-7-yl]thieno[2,3-f][1]benzothiol-6-yl]-6-fluoro-7-methyl-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(C)ccc2c2ccc(-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)cc21
InChIInChI=1S/C89H113F2N5S6/c1-11-19-25-29-31-35-41-64(42-36-32-30-26-20-12-2)96-73-47-57(9)43-45-65(73)66-46-44-63(50-74(66)96)81-72(91)54-68(86-87(81)95-102-94-86)78-56-70-83(80-52-62(40-34-28-22-14-4)76(98-80)49-60(18-8)38-24-16-6)88-69(55-77(99-88)67-53-71(90)58(10)84-85(67)93-101-92-84)82(89(70)100-78)79-51-61(39-33-27-21-13-3)75(97-79)48-59(17-7)37-23-15-5/h43-47,50-56,59-60,64H,11-42,48-49H2,1-10H3
InChIKeyURUFGQSZCWOCTA-UHFFFAOYSA-N
XLogP31.39
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds42
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001483.32
LogP ≤ 531.39
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]-2-[5-fluoro-4-(9-heptadecan-9-yl-7-methylcarbazol-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-(9-heptadecan-9-yl-7-methylcarbazol-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-(9-heptadecan-9-yl-7-methylcarbazol-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 121465814) is 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-(9-heptadecan-9-yl-7-methylcarbazol-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-(9-heptadecan-9-yl-7-methylcarbazol-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-(9-heptadecan-9-yl-7-methylcarbazol-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 CCCCCCCCC(CCCCCCCC)n1c2cc(C)ccc2c2ccc(-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)cc21.
What is the InChIKey of 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-(9-heptadecan-9-yl-7-methylcarbazol-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 URUFGQSZCWOCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H113F2N5S6/c1-11-19-25-29-31-35-41-64(42-36-32-30-26-20-12-2)96-73-47-57(9)43-45-65(73)66-46-44-63(50-74(66)96)81-72(91)54-68(86-87(81)95-102-94-86)78-56-70-83(80-52-62(40-34-28-22-14-4)76(98-80)49-60(18-8)38-24-16-6)88-69(55-77(99-88)67-53-71(90)58(10)84-85(67)93-101-92-84)82(89(70)100-78)79-51-61(39-33-27-21-13-3)75(97-79)48-59(17-7)37-23-15-5/h43-47,50-56,59-60,64H,11-42,48-49H2,1-10H3.
What are the key properties of 4-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[5-fluoro-4-(9-heptadecan-9-yl-7-methylcarbazol-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-(9-heptadecan-9-yl-7-methylcarbazol-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 1483.32 g/mol, XLogP of 31.39, 42 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]-2-[5-fluoro-4-(9-heptadecan-9-yl-7-methylcarbazol-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 121465814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).