2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

C102H136F4N6O2S8 — CID 122384458

About 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 122384458) has the molecular formula C102H136F4N6O2S8 and a molecular weight of 1810.78 g/mol. Its IUPAC name is 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 122384458
• Molecular Formula: C102H136F4N6O2S8
• Molecular Weight: 1810.78 g/mol
• Exact Mass: 1808.84
• IUPAC Name: 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5c(F)c(F)c(-c6ccc(CCCCCC)s6)c6nsnc56)s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(-c3c(F)c(F)c(-c4ccc(CCCCCC)s4)c4nsnc34)s2)s1
• InChI: InChI=1S/C102H136F4N6O2S8/c1-7-13-19-25-29-33-35-39-43-47-53-71(51-45-41-37-31-27-21-15-9-3)69-111-99(83-67-63-77(119-83)75-61-65-81(117-75)87-93(105)91(103)85(95-97(87)109-121-107-95)79-59-57-73(115-79)55-49-23-17-11-5)89-90(101(111)113)100(112(102(89)114)70-72(52-46-42-38-32-28-22-16-10-4)54-48-44-40-36-34-30-26-20-14-8-2)84-68-64-78(120-84)76-62-66-82(118-76)88-94(106)92(104)86(96-98(88)110-122-108-96)80-60-58-74(116-80)56-50-24-18-12-6/h57-68,71-72H,7-56,69-70H2,1-6H3
• InChIKey: NWKOTAHRZCQYPV-UHFFFAOYSA-N
• XLogP: 35.59
• TPSA: 92.18 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 62
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1810.78
LogP ≤ 5	35.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 122384458) is 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5c(F)c(F)c(-c6ccc(CCCCCC)s6)c6nsnc56)s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(-c3c(F)c(F)c(-c4ccc(CCCCCC)s4)c4nsnc34)s2)s1.

What is the InChIKey of 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is NWKOTAHRZCQYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H136F4N6O2S8/c1-7-13-19-25-29-33-35-39-43-47-53-71(51-45-41-37-31-27-21-15-9-3)69-111-99(83-67-63-77(119-83)75-61-65-81(117-75)87-93(105)91(103)85(95-97(87)109-121-107-95)79-59-57-73(115-79)55-49-23-17-11-5)89-90(101(111)113)100(112(102(89)114)70-72(52-46-42-38-32-28-22-16-10-4)54-48-44-40-36-34-30-26-20-14-8-2)84-68-64-78(120-84)76-62-66-82(118-76)88-94(106)92(104)86(96-98(88)110-122-108-96)80-60-58-74(116-80)56-50-24-18-12-6/h57-68,71-72H,7-56,69-70H2,1-6H3.

What are the key properties of 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1810.78 g/mol, XLogP of 35.59, 62 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 122384458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).