4-[5-[4,8-didodecyl-2-(6-methyl-5-octoxy-4-phenyl-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-8-[5-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)thiophen-2-yl]-6-methylpyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione

C112H141N5O3S8 — CID 121369682

About 4-[5-[4,8-didodecyl-2-(6-methyl-5-octoxy-4-phenyl-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-8-[5-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)thiophen-2-yl]-6-methylpyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione

4-[5-[4,8-didodecyl-2-(6-methyl-5-octoxy-4-phenyl-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-8-[5-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)thiophen-2-yl]-6-methylpyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione (PubChem CID 121369682) has the molecular formula C112H141N5O3S8 and a molecular weight of 1861.93 g/mol. Its IUPAC name is 4-[5-[4,8-didodecyl-2-(6-methyl-5-octoxy-4-phenyl-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-8-[5-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)thiophen-2-yl]-6-methylpyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione.

Molecular Properties

• Compound Name: 4-[5-[4,8-didodecyl-2-(6-methyl-5-octoxy-4-phenyl-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-8-[5-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)thiophen-2-yl]-6-methylpyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione
• PubChem CID: 121369682
• Molecular Formula: C112H141N5O3S8
• Molecular Weight: 1861.93 g/mol
• Exact Mass: 1859.88
• IUPAC Name: 4-[5-[4,8-didodecyl-2-(6-methyl-5-octoxy-4-phenyl-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-8-[5-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)thiophen-2-yl]-6-methylpyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione
• SMILES: CCCCCCCCCCCCc1c2cc(-c3ccc(-c4c5c(c(-c6ccc(-c7cc8c(CCCCCCCCCCCC)c9sc(-c%10c(C)c(OCCCCCCCC)c(-c%11ccccc%11)c%11nsnc%10%11)cc9c(CCCCCCCCCCCC)c8s7)s6)c6nsnc46)C(=O)N(C)C5=O)s3)sc2c(CCCCCCCCCCCC)c2cc(-c3ccccc3)sc12
• InChI: InChI=1S/C112H141N5O3S8/c1-8-13-18-23-28-32-36-40-44-55-64-80-84-73-92(78-60-51-49-52-61-78)123-107(84)81(65-56-45-41-37-33-29-24-19-14-9-2)85-74-93(124-108(80)85)88-68-70-90(121-88)98-100-101(112(119)117(7)111(100)118)99(105-104(98)115-128-116-105)91-71-69-89(122-91)94-75-86-82(66-57-46-42-38-34-30-25-20-15-10-3)110-87(83(109(86)125-94)67-58-47-43-39-35-31-26-21-16-11-4)76-95(126-110)96-77(6)106(120-72-59-48-27-22-17-12-5)97(79-62-53-50-54-63-79)103-102(96)113-127-114-103/h49-54,60-63,68-71,73-76H,8-48,55-59,64-67,72H2,1-7H3
• InChIKey: RVGNZRPTXZWXHM-UHFFFAOYSA-N
• XLogP: 38.47
• TPSA: 98.17 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 59
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1861.93
LogP ≤ 5	38.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4,8-didodecyl-2-(6-methyl-5-octoxy-4-phenyl-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-8-[5-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)thiophen-2-yl]-6-methylpyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione?

The IUPAC name of 4-[5-[4,8-didodecyl-2-(6-methyl-5-octoxy-4-phenyl-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-8-[5-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)thiophen-2-yl]-6-methylpyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione (CID 121369682) is 4-[5-[4,8-didodecyl-2-(6-methyl-5-octoxy-4-phenyl-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-8-[5-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)thiophen-2-yl]-6-methylpyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione.

What is the SMILES notation for 4-[5-[4,8-didodecyl-2-(6-methyl-5-octoxy-4-phenyl-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-8-[5-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)thiophen-2-yl]-6-methylpyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione?

The canonical SMILES for 4-[5-[4,8-didodecyl-2-(6-methyl-5-octoxy-4-phenyl-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-8-[5-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)thiophen-2-yl]-6-methylpyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione is CCCCCCCCCCCCc1c2cc(-c3ccc(-c4c5c(c(-c6ccc(-c7cc8c(CCCCCCCCCCCC)c9sc(-c%10c(C)c(OCCCCCCCC)c(-c%11ccccc%11)c%11nsnc%10%11)cc9c(CCCCCCCCCCCC)c8s7)s6)c6nsnc46)C(=O)N(C)C5=O)s3)sc2c(CCCCCCCCCCCC)c2cc(-c3ccccc3)sc12.

What is the InChIKey of 4-[5-[4,8-didodecyl-2-(6-methyl-5-octoxy-4-phenyl-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-8-[5-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)thiophen-2-yl]-6-methylpyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione?

The InChIKey is RVGNZRPTXZWXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H141N5O3S8/c1-8-13-18-23-28-32-36-40-44-55-64-80-84-73-92(78-60-51-49-52-61-78)123-107(84)81(65-56-45-41-37-33-29-24-19-14-9-2)85-74-93(124-108(80)85)88-68-70-90(121-88)98-100-101(112(119)117(7)111(100)118)99(105-104(98)115-128-116-105)91-71-69-89(122-91)94-75-86-82(66-57-46-42-38-34-30-25-20-15-10-3)110-87(83(109(86)125-94)67-58-47-43-39-35-31-26-21-16-11-4)76-95(126-110)96-77(6)106(120-72-59-48-27-22-17-12-5)97(79-62-53-50-54-63-79)103-102(96)113-127-114-103/h49-54,60-63,68-71,73-76H,8-48,55-59,64-67,72H2,1-7H3.

What are the key properties of 4-[5-[4,8-didodecyl-2-(6-methyl-5-octoxy-4-phenyl-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-8-[5-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)thiophen-2-yl]-6-methylpyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione?

4-[5-[4,8-didodecyl-2-(6-methyl-5-octoxy-4-phenyl-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-8-[5-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)thiophen-2-yl]-6-methylpyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione has a molecular weight of 1861.93 g/mol, XLogP of 38.47, 59 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4,8-didodecyl-2-(6-methyl-5-octoxy-4-phenyl-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-8-[5-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)thiophen-2-yl]-6-methylpyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione is sourced from PubChem (CID 121369682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).