4-[5-[4-[5-[7-[4,8-bis[5-(2-butylhexyl)-4-chlorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-5,7-dimethyl-6-octoxy-2,1,3-benzothiadiazole

C84H98Cl2F2N4O2S8 — CID 159972587

About 4-[5-[4-[5-[7-[4,8-bis[5-(2-butylhexyl)-4-chlorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-5,7-dimethyl-6-octoxy-2,1,3-benzothiadiazole

4-[5-[4-[5-[7-[4,8-bis[5-(2-butylhexyl)-4-chlorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-5,7-dimethyl-6-octoxy-2,1,3-benzothiadiazole (PubChem CID 159972587) has the molecular formula C84H98Cl2F2N4O2S8 and a molecular weight of 1561.17 g/mol. Its IUPAC name is 4-[5-[4-[5-[7-[4,8-bis[5-(2-butylhexyl)-4-chlorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-5,7-dimethyl-6-octoxy-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[5-[4-[5-[7-[4,8-bis[5-(2-butylhexyl)-4-chlorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-5,7-dimethyl-6-octoxy-2,1,3-benzothiadiazole
• PubChem CID: 159972587
• Molecular Formula: C84H98Cl2F2N4O2S8
• Molecular Weight: 1561.17 g/mol
• Exact Mass: 1558.48
• IUPAC Name: 4-[5-[4-[5-[7-[4,8-bis[5-(2-butylhexyl)-4-chlorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-5,7-dimethyl-6-octoxy-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCOc1c(C)c(-c2ccc(-c3cc(F)c(-c4ccc(-c5c(OCCCCCCCC)c(C)c(-c6cc7c(-c8cc(Cl)c(CC(CCCC)CCCC)s8)c8sc(C)cc8c(-c8cc(Cl)c(CC(CCCC)CCCC)s8)c7s6)c6nsnc56)s4)cc3F)s2)c2nsnc2c1C
• InChI: InChI=1S/C84H98Cl2F2N4O2S8/c1-11-17-23-25-27-29-39-93-81-50(8)72(78-77(52(81)10)89-101-90-78)65-37-35-63(96-65)55-44-62(88)56(45-61(55)87)64-36-38-66(97-64)76-80-79(91-102-92-80)73(51(9)82(76)94-40-30-28-26-24-18-12-2)69-46-58-75(71-48-60(86)68(99-71)43-54(33-21-15-5)34-22-16-6)83-57(41-49(7)95-83)74(84(58)100-69)70-47-59(85)67(98-70)42-53(31-19-13-3)32-20-14-4/h35-38,41,44-48,53-54H,11-34,39-40,42-43H2,1-10H3
• InChIKey: IKBXNOBKORDKSQ-UHFFFAOYSA-N
• XLogP: 31.42
• TPSA: 70.02 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1561.17
LogP ≤ 5	31.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[5-[4-[5-[7-[4,8-bis[5-(2-butylhexyl)-4-chlorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-5,7-dimethyl-6-octoxy-2,1,3-benzothiadiazole (CID 159972587) is 4-[5-[4-[5-[7-[4,8-bis[5-(2-butylhexyl)-4-chlorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-5,7-dimethyl-6-octoxy-2,1,3-benzothiadiazole.

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

The canonical SMILES for 4-[5-[4-[5-[7-[4,8-bis[5-(2-butylhexyl)-4-chlorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-5,7-dimethyl-6-octoxy-2,1,3-benzothiadiazole is CCCCCCCCOc1c(C)c(-c2ccc(-c3cc(F)c(-c4ccc(-c5c(OCCCCCCCC)c(C)c(-c6cc7c(-c8cc(Cl)c(CC(CCCC)CCCC)s8)c8sc(C)cc8c(-c8cc(Cl)c(CC(CCCC)CCCC)s8)c7s6)c6nsnc56)s4)cc3F)s2)c2nsnc2c1C.

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

The InChIKey is IKBXNOBKORDKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H98Cl2F2N4O2S8/c1-11-17-23-25-27-29-39-93-81-50(8)72(78-77(52(81)10)89-101-90-78)65-37-35-63(96-65)55-44-62(88)56(45-61(55)87)64-36-38-66(97-64)76-80-79(91-102-92-80)73(51(9)82(76)94-40-30-28-26-24-18-12-2)69-46-58-75(71-48-60(86)68(99-71)43-54(33-21-15-5)34-22-16-6)83-57(41-49(7)95-83)74(84(58)100-69)70-47-59(85)67(98-70)42-53(31-19-13-3)32-20-14-4/h35-38,41,44-48,53-54H,11-34,39-40,42-43H2,1-10H3.

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

4-[5-[4-[5-[7-[4,8-bis[5-(2-butylhexyl)-4-chlorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-5,7-dimethyl-6-octoxy-2,1,3-benzothiadiazole has a molecular weight of 1561.17 g/mol, XLogP of 31.42, 39 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[5-[7-[4,8-bis[5-(2-butylhexyl)-4-chlorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-5,7-dimethyl-6-octoxy-2,1,3-benzothiadiazole is sourced from PubChem (CID 159972587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).