C288H382N12O6S20 — CID 159990882
2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-(5-naphthalen-2-ylthiophen-2-yl)thiophen-2-yl]-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 159990882) has the molecular formula C288H382N12O6S20 and a molecular weight of 4749.64 g/mol. Its IUPAC name is 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-(5-naphthalen-2-ylthiophen-2-yl)thiophen-2-yl]-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.
| Compound Name | 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-(5-naphthalen-2-ylthiophen-2-yl)thiophen-2-yl]-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione |
|---|---|
| PubChem CID | 159990882 |
| Molecular Formula | C288H382N12O6S20 |
| Molecular Weight | 4749.64 g/mol |
| Exact Mass | 4744.44 |
| IUPAC Name | 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-(5-naphthalen-2-ylthiophen-2-yl)thiophen-2-yl]-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione |
| SMILES | CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ncc(-c4ccc(-c5ccc(-c6ccc(CCCCCC)s6)s5)s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ncc(-c2ccc(-c3ccc(-c4ccc(CCCCCC)s4)s3)s2)s1.CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ncc(-c4ccc(-c5ccc(-c6ccc7ccccc7c6)s5)s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ncc(-c2ccc(-c3ccc(-c4ccc5ccccc5c4)s3)s2)s1.CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ncc(-c4ccc(-c5ccc(-c6cccc7ccccc67)s5)s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ncc(-c2ccc(-c3ccc(-c4cccc5ccccc45)s3)s2)s1 |
| InChI | InChI=1S/C96H138N4O2S8.2C96H122N4O2S6/c1-7-13-19-25-29-33-35-39-43-47-53-73(51-45-41-37-31-27-21-15-9-3)71-99-91(93-97-69-87(109-93)85-67-65-83(107-85)81-63-61-79(105-81)77-59-57-75(103-77)55-49-23-17-11-5)89-90(95(99)101)92(100(96(89)102)72-74(52-46-42-38-32-28-22-16-10-4)54-48-44-40-36-34-30-26-20-14-8-2)94-98-70-88(110-94)86-68-66-84(108-86)82-64-62-80(106-82)78-60-58-76(104-78)56-50-24-18-12-6;1-5-9-13-17-21-25-27-31-35-39-49-71(47-37-33-29-23-19-15-11-7-3)69-99-91(93-97-67-87(107-93)85-65-63-83(105-85)81-61-59-79(103-81)77-57-45-53-73-51-41-43-55-75(73)77)89-90(95(99)101)92(100(96(89)102)70-72(48-38-34-30-24-20-16-12-8-4)50-40-36-32-28-26-22-18-14-10-6-2)94-98-68-88(108-94)86-66-64-84(106-86)82-62-60-80(104-82)78-58-46-54-74-52-42-44-56-76(74)78;1-5-9-13-17-21-25-27-31-35-39-47-71(45-37-33-29-23-19-15-11-7-3)69-99-91(93-97-67-87(107-93)85-63-61-83(105-85)81-59-57-79(103-81)77-55-53-73-49-41-43-51-75(73)65-77)89-90(95(99)101)92(100(96(89)102)70-72(46-38-34-30-24-20-16-12-8-4)48-40-36-32-28-26-22-18-14-10-6-2)94-98-68-88(108-94)86-64-62-84(106-86)82-60-58-80(104-82)78-56-54-74-50-42-44-52-76(74)66-78/h57-70,73-74H,7-56,71-72H2,1-6H3;41-46,51-68,71-72H,5-40,47-50,69-70H2,1-4H3;41-44,49-68,71-72H,5-40,45-48,69-70H2,1-4H3 |
| InChIKey | OGXVQSRRTHNYPB-UHFFFAOYSA-N |
| XLogP | 97.69 |
| TPSA | 199.20 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 166 |
| Heavy Atoms | 326 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4749.64 |
| LogP ≤ 5 | 97.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 32 |