5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-7-[4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethynylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-2,1,3-benzothiadiazole

C88H104F2N4O2S8 — CID 157085440

About 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-7-[4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethynylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-2,1,3-benzothiadiazole

5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-7-[4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethynylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-2,1,3-benzothiadiazole (PubChem CID 157085440) has the molecular formula C88H104F2N4O2S8 and a molecular weight of 1544.36 g/mol. Its IUPAC name is 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-7-[4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethynylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-7-[4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethynylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-2,1,3-benzothiadiazole
• PubChem CID: 157085440
• Molecular Formula: C88H104F2N4O2S8
• Molecular Weight: 1544.36 g/mol
• Exact Mass: 1542.59
• IUPAC Name: 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-7-[4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethynylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-2,1,3-benzothiadiazole
• SMILES: C#CC(CCCC)Cc1ccc(-c2c3cc(C)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(-c4c(C)c(OCCCCCCCCCCCC)c(-c5ccc(-c6ccc(-c7ccc(-c8c(C)c(OCCCCCCCCCCCC)c(C)c9nsnc89)s7)c(F)c6F)s5)c5nsnc45)sc23)s1
• InChI: InChI=1S/C88H104F2N4O2S8/c1-11-17-21-23-25-27-29-31-33-35-49-95-85-56(8)74(82-81(58(85)10)91-103-92-82)69-47-45-67(100-69)63-41-42-64(80(90)79(63)89)68-46-48-72(101-68)78-84-83(93-104-94-84)75(57(9)86(78)96-50-36-34-32-30-28-26-24-22-18-12-2)73-54-66-77(71-44-40-62(99-71)53-60(16-6)38-20-14-4)87-65(51-55(7)97-87)76(88(66)102-73)70-43-39-61(98-70)52-59(15-5)37-19-13-3/h5,39-48,51,54,59-60H,11-14,16-38,49-50,52-53H2,1-4,6-10H3
• InChIKey: KXYNILSEFPPPGP-UHFFFAOYSA-N
• XLogP: 30.89
• TPSA: 70.02 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 42
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1544.36
LogP ≤ 5	30.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-7-[4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethynylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-2,1,3-benzothiadiazole?

The IUPAC name of 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-7-[4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethynylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-2,1,3-benzothiadiazole (CID 157085440) is 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-7-[4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethynylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-2,1,3-benzothiadiazole.

What is the SMILES notation for 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-7-[4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethynylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-2,1,3-benzothiadiazole?

The canonical SMILES for 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-7-[4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethynylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-2,1,3-benzothiadiazole is C#CC(CCCC)Cc1ccc(-c2c3cc(C)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(-c4c(C)c(OCCCCCCCCCCCC)c(-c5ccc(-c6ccc(-c7ccc(-c8c(C)c(OCCCCCCCCCCCC)c(C)c9nsnc89)s7)c(F)c6F)s5)c5nsnc45)sc23)s1.

What is the InChIKey of 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-7-[4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethynylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-2,1,3-benzothiadiazole?

The InChIKey is KXYNILSEFPPPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H104F2N4O2S8/c1-11-17-21-23-25-27-29-31-33-35-49-95-85-56(8)74(82-81(58(85)10)91-103-92-82)69-47-45-67(100-69)63-41-42-64(80(90)79(63)89)68-46-48-72(101-68)78-84-83(93-104-94-84)75(57(9)86(78)96-50-36-34-32-30-28-26-24-22-18-12-2)73-54-66-77(71-44-40-62(99-71)53-60(16-6)38-20-14-4)87-65(51-55(7)97-87)76(88(66)102-73)70-43-39-61(98-70)52-59(15-5)37-19-13-3/h5,39-48,51,54,59-60H,11-14,16-38,49-50,52-53H2,1-4,6-10H3.

What are the key properties of 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-7-[4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethynylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-2,1,3-benzothiadiazole?

5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-7-[4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethynylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-2,1,3-benzothiadiazole has a molecular weight of 1544.36 g/mol, XLogP of 30.89, 42 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-7-[4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethynylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 157085440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).