1-(1-benzothiophen-2-yl)-4-[5-[1-(1-benzothiophen-2-yl)-2,5-bis(2-hexyldecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]-5-(2-hexyldecyl)-2-(2-pentyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C97H142N4O4S4 — CID 89426830

About 1-(1-benzothiophen-2-yl)-4-[5-[1-(1-benzothiophen-2-yl)-2,5-bis(2-hexyldecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]-5-(2-hexyldecyl)-2-(2-pentyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

1-(1-benzothiophen-2-yl)-4-[5-[1-(1-benzothiophen-2-yl)-2,5-bis(2-hexyldecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]-5-(2-hexyldecyl)-2-(2-pentyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 89426830) has the molecular formula C97H142N4O4S4 and a molecular weight of 1556.49 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-4-[5-[1-(1-benzothiophen-2-yl)-2,5-bis(2-hexyldecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]-5-(2-hexyldecyl)-2-(2-pentyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 1-(1-benzothiophen-2-yl)-4-[5-[1-(1-benzothiophen-2-yl)-2,5-bis(2-hexyldecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]-5-(2-hexyldecyl)-2-(2-pentyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 89426830
• Molecular Formula: C97H142N4O4S4
• Molecular Weight: 1556.49 g/mol
• Exact Mass: 1554.99
• IUPAC Name: 1-(1-benzothiophen-2-yl)-4-[5-[1-(1-benzothiophen-2-yl)-2,5-bis(2-hexyldecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]-5-(2-hexyldecyl)-2-(2-pentyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCC(CCCCC)CN1C(=O)C2=C(c3cc4sc(C5=C6C(=O)N(CC(CCCCCC)CCCCCCCC)C(c7cc8ccccc8s7)=C6C(=O)N5CC(CCCCCC)CCCCCCCC)cc4s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1cc2ccccc2s1
• InChI: InChI=1S/C97H142N4O4S4/c1-9-17-25-32-36-44-56-72(52-40-24-16-8)68-98-90(82-64-76-60-48-50-62-78(76)106-82)86-88(96(98)104)92(100(94(86)102)70-74(54-42-30-22-14-6)58-46-38-34-27-19-11-3)84-66-80-81(108-84)67-85(109-80)93-89-87(95(103)101(93)71-75(55-43-31-23-15-7)59-47-39-35-28-20-12-4)91(83-65-77-61-49-51-63-79(77)107-83)99(97(89)105)69-73(53-41-29-21-13-5)57-45-37-33-26-18-10-2/h48-51,60-67,72-75H,9-47,52-59,68-71H2,1-8H3
• InChIKey: SGDVMFUJXHIILE-UHFFFAOYSA-N
• XLogP: 29.96
• TPSA: 81.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 59
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1556.49
LogP ≤ 5	29.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-4-[5-[1-(1-benzothiophen-2-yl)-2,5-bis(2-hexyldecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]-5-(2-hexyldecyl)-2-(2-pentyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 1-(1-benzothiophen-2-yl)-4-[5-[1-(1-benzothiophen-2-yl)-2,5-bis(2-hexyldecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]-5-(2-hexyldecyl)-2-(2-pentyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 89426830) is 1-(1-benzothiophen-2-yl)-4-[5-[1-(1-benzothiophen-2-yl)-2,5-bis(2-hexyldecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]-5-(2-hexyldecyl)-2-(2-pentyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 1-(1-benzothiophen-2-yl)-4-[5-[1-(1-benzothiophen-2-yl)-2,5-bis(2-hexyldecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]-5-(2-hexyldecyl)-2-(2-pentyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 1-(1-benzothiophen-2-yl)-4-[5-[1-(1-benzothiophen-2-yl)-2,5-bis(2-hexyldecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]-5-(2-hexyldecyl)-2-(2-pentyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCC(CCCCC)CN1C(=O)C2=C(c3cc4sc(C5=C6C(=O)N(CC(CCCCCC)CCCCCCCC)C(c7cc8ccccc8s7)=C6C(=O)N5CC(CCCCCC)CCCCCCCC)cc4s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1cc2ccccc2s1.

What is the InChIKey of 1-(1-benzothiophen-2-yl)-4-[5-[1-(1-benzothiophen-2-yl)-2,5-bis(2-hexyldecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]-5-(2-hexyldecyl)-2-(2-pentyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is SGDVMFUJXHIILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H142N4O4S4/c1-9-17-25-32-36-44-56-72(52-40-24-16-8)68-98-90(82-64-76-60-48-50-62-78(76)106-82)86-88(96(98)104)92(100(94(86)102)70-74(54-42-30-22-14-6)58-46-38-34-27-19-11-3)84-66-80-81(108-84)67-85(109-80)93-89-87(95(103)101(93)71-75(55-43-31-23-15-7)59-47-39-35-28-20-12-4)91(83-65-77-61-49-51-63-79(77)107-83)99(97(89)105)69-73(53-41-29-21-13-5)57-45-37-33-26-18-10-2/h48-51,60-67,72-75H,9-47,52-59,68-71H2,1-8H3.

What are the key properties of 1-(1-benzothiophen-2-yl)-4-[5-[1-(1-benzothiophen-2-yl)-2,5-bis(2-hexyldecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]-5-(2-hexyldecyl)-2-(2-pentyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

1-(1-benzothiophen-2-yl)-4-[5-[1-(1-benzothiophen-2-yl)-2,5-bis(2-hexyldecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]-5-(2-hexyldecyl)-2-(2-pentyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1556.49 g/mol, XLogP of 29.96, 59 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzothiophen-2-yl)-4-[5-[1-(1-benzothiophen-2-yl)-2,5-bis(2-hexyldecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]-5-(2-hexyldecyl)-2-(2-pentyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 89426830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).