7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

C97H118N4O5S9 — CID 121370073

About 7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 121370073) has the molecular formula C97H118N4O5S9 and a molecular weight of 1708.64 g/mol. Its IUPAC name is 7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
• PubChem CID: 121370073
• Molecular Formula: C97H118N4O5S9
• Molecular Weight: 1708.64 g/mol
• Exact Mass: 1706.66
• IUPAC Name: 7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCCCCCOc1c(C)c(-c2ccc(-c3cc4c(OCC(CC)CCCC)c5sc(-c6ccc(-c7ccc(-c8ccc(-c9cc%10c(OCC(CC)CCCC)c%11sc(C)cc%11c(OCC(CC)CCCC)c%10s9)s8)c8nccnc78)s6)cc5c(OCC(CC)CCCC)c4s3)s2)c2nsnc2c1-c1ccc(C)s1
• InChI: InChI=1S/C97H118N4O5S9/c1-13-22-27-28-29-30-31-32-33-34-51-102-89-62(12)83(87-88(101-115-100-87)84(89)79-42-39-60(10)107-79)78-48-47-77(111-78)82-55-72-93(106-59-66(21-9)38-26-17-5)96-71(92(97(72)114-82)105-58-65(20-8)37-25-16-4)54-81(113-96)76-46-44-74(110-76)68-41-40-67(85-86(68)99-50-49-98-85)73-43-45-75(109-73)80-53-70-91(104-57-64(19-7)36-24-15-3)94-69(52-61(11)108-94)90(95(70)112-80)103-56-63(18-6)35-23-14-2/h39-50,52-55,63-66H,13-38,51,56-59H2,1-12H3
• InChIKey: FXWAJXIHIXIBJN-UHFFFAOYSA-N
• XLogP: 34.01
• TPSA: 97.71 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 47
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1708.64
LogP ≤ 5	34.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?

The IUPAC name of 7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 121370073) is 7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.

What is the SMILES notation for 7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?

The canonical SMILES for 7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCCCCCCCOc1c(C)c(-c2ccc(-c3cc4c(OCC(CC)CCCC)c5sc(-c6ccc(-c7ccc(-c8ccc(-c9cc%10c(OCC(CC)CCCC)c%11sc(C)cc%11c(OCC(CC)CCCC)c%10s9)s8)c8nccnc78)s6)cc5c(OCC(CC)CCCC)c4s3)s2)c2nsnc2c1-c1ccc(C)s1.

What is the InChIKey of 7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?

The InChIKey is FXWAJXIHIXIBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H118N4O5S9/c1-13-22-27-28-29-30-31-32-33-34-51-102-89-62(12)83(87-88(101-115-100-87)84(89)79-42-39-60(10)107-79)78-48-47-77(111-78)82-55-72-93(106-59-66(21-9)38-26-17-5)96-71(92(97(72)114-82)105-58-65(20-8)37-25-16-4)54-81(113-96)76-46-44-74(110-76)68-41-40-67(85-86(68)99-50-49-98-85)73-43-45-75(109-73)80-53-70-91(104-57-64(19-7)36-24-15-3)94-69(52-61(11)108-94)90(95(70)112-80)103-56-63(18-6)35-23-14-2/h39-50,52-55,63-66H,13-38,51,56-59H2,1-12H3.

What are the key properties of 7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?

7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 1708.64 g/mol, XLogP of 34.01, 47 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 121370073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).