1,4-bis[5-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C98H108N2O2S4 — CID 132594986

About 1,4-bis[5-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione

1,4-bis[5-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 132594986) has the molecular formula C98H108N2O2S4 and a molecular weight of 1474.22 g/mol. Its IUPAC name is 1,4-bis[5-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 1,4-bis[5-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 132594986
• Molecular Formula: C98H108N2O2S4
• Molecular Weight: 1474.22 g/mol
• Exact Mass: 1472.73
• IUPAC Name: 1,4-bis[5-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCCCCCc1ccsc1C#Cc1c2ccccc2c(C#Cc2ccc(C3=C4C(=O)N(CC(CC)CCCC)C(c5ccc(C#Cc6c7ccccc7c(C#Cc7sccc7CCCCCCCCCCCC)c7ccccc67)s5)=C4C(=O)N3CC(CC)CCCC)s2)c2ccccc12
• InChI: InChI=1S/C98H108N2O2S4/c1-7-13-17-19-21-23-25-27-29-31-43-73-65-67-103-89(73)63-59-87-81-49-37-33-45-77(81)85(78-46-34-38-50-82(78)87)57-53-75-55-61-91(105-75)95-93-94(98(102)99(95)69-71(11-5)41-15-9-3)96(100(97(93)101)70-72(12-6)42-16-10-4)92-62-56-76(106-92)54-58-86-79-47-35-39-51-83(79)88(84-52-40-36-48-80(84)86)60-64-90-74(66-68-104-90)44-32-30-28-26-24-22-20-18-14-8-2/h33-40,45-52,55-56,61-62,65-68,71-72H,7-32,41-44,69-70H2,1-6H3
• InChIKey: UYASUGNMNYXWJK-UHFFFAOYSA-N
• XLogP: 27.31
• TPSA: 40.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1474.22
LogP ≤ 5	27.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[5-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 1,4-bis[5-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 132594986) is 1,4-bis[5-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 1,4-bis[5-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 1,4-bis[5-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCc1ccsc1C#Cc1c2ccccc2c(C#Cc2ccc(C3=C4C(=O)N(CC(CC)CCCC)C(c5ccc(C#Cc6c7ccccc7c(C#Cc7sccc7CCCCCCCCCCCC)c7ccccc67)s5)=C4C(=O)N3CC(CC)CCCC)s2)c2ccccc12.

What is the InChIKey of 1,4-bis[5-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is UYASUGNMNYXWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H108N2O2S4/c1-7-13-17-19-21-23-25-27-29-31-43-73-65-67-103-89(73)63-59-87-81-49-37-33-45-77(81)85(78-46-34-38-50-82(78)87)57-53-75-55-61-91(105-75)95-93-94(98(102)99(95)69-71(11-5)41-15-9-3)96(100(97(93)101)70-72(12-6)42-16-10-4)92-62-56-76(106-92)54-58-86-79-47-35-39-51-83(79)88(84-52-40-36-48-80(84)86)60-64-90-74(66-68-104-90)44-32-30-28-26-24-22-20-18-14-8-2/h33-40,45-52,55-56,61-62,65-68,71-72H,7-32,41-44,69-70H2,1-6H3.

What are the key properties of 1,4-bis[5-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

1,4-bis[5-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1474.22 g/mol, XLogP of 27.31, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-bis[5-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 132594986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).