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

C94H132F4N6O2S6 — CID 122384456

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

2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 122384456) has the molecular formula C94H132F4N6O2S6 and a molecular weight of 1646.52 g/mol. Its IUPAC name is 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-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-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 122384456
• Molecular Formula: C94H132F4N6O2S6
• Molecular Weight: 1646.52 g/mol
• Exact Mass: 1644.87
• IUPAC Name: 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4c(F)c(F)c(-c5ccc(CCCCCC)s5)c5nsnc45)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(-c2c(F)c(F)c(-c3ccc(CCCCCC)s3)c3nsnc23)s1
• InChI: InChI=1S/C94H132F4N6O2S6/c1-7-13-19-25-29-33-35-39-43-47-53-67(51-45-41-37-31-27-21-15-9-3)65-103-91(75-63-61-73(109-75)79-85(97)83(95)77(87-89(79)101-111-99-87)71-59-57-69(107-71)55-49-23-17-11-5)81-82(93(103)105)92(104(94(81)106)66-68(52-46-42-38-32-28-22-16-10-4)54-48-44-40-36-34-30-26-20-14-8-2)76-64-62-74(110-76)80-86(98)84(96)78(88-90(80)102-112-100-88)72-60-58-70(108-72)56-50-24-18-12-6/h57-64,67-68H,7-56,65-66H2,1-6H3
• InChIKey: SQEDJOWVLXISSE-UHFFFAOYSA-N
• XLogP: 32.13
• TPSA: 92.18 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 60
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.52
LogP ≤ 5	32.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-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-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 122384456) is 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-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-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-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-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4c(F)c(F)c(-c5ccc(CCCCCC)s5)c5nsnc45)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(-c2c(F)c(F)c(-c3ccc(CCCCCC)s3)c3nsnc23)s1.

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

The InChIKey is SQEDJOWVLXISSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H132F4N6O2S6/c1-7-13-19-25-29-33-35-39-43-47-53-67(51-45-41-37-31-27-21-15-9-3)65-103-91(75-63-61-73(109-75)79-85(97)83(95)77(87-89(79)101-111-99-87)71-59-57-69(107-71)55-49-23-17-11-5)81-82(93(103)105)92(104(94(81)106)66-68(52-46-42-38-32-28-22-16-10-4)54-48-44-40-36-34-30-26-20-14-8-2)76-64-62-74(110-76)80-86(98)84(96)78(88-90(80)102-112-100-88)72-60-58-70(108-72)56-50-24-18-12-6/h57-64,67-68H,7-56,65-66H2,1-6H3.

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

2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1646.52 g/mol, XLogP of 32.13, 60 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 122384456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).