C264H364N6O6S18 — CID 162201250
2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[4-(3-phenylpropyl)thiophen-2-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-phenylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 162201250) has the molecular formula C264H364N6O6S18 and a molecular weight of 4295.06 g/mol. Its IUPAC name is 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[4-(3-phenylpropyl)thiophen-2-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-phenylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.
| Compound Name | 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[4-(3-phenylpropyl)thiophen-2-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-phenylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione |
|---|---|
| PubChem CID | 162201250 |
| Molecular Formula | C264H364N6O6S18 |
| Molecular Weight | 4295.06 g/mol |
| Exact Mass | 4290.33 |
| IUPAC Name | 2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[4-(3-phenylpropyl)thiophen-2-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-phenylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione |
| SMILES | CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5cc(CCCc6ccccc6)cs5)s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(-c3cc(CCCc4ccccc4)cs3)s2)s1.CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1.CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5ccccc5)s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(-c3ccccc3)s2)s1 |
| InChI | InChI=1S/C96H132N2O2S6.C86H116N2O2S8.C82H116N2O2S4/c1-5-9-13-17-21-25-27-31-35-41-55-77(53-39-33-29-23-19-15-11-7-3)71-97-93(87-67-65-83(105-87)81-61-63-85(103-81)89-69-79(73-101-89)59-47-57-75-49-43-37-44-50-75)91-92(95(97)99)94(88-68-66-84(106-88)82-62-64-86(104-82)90-70-80(74-102-90)60-48-58-76-51-45-38-46-52-76)98(96(91)100)72-78(54-40-34-30-24-20-16-12-8-4)56-42-36-32-28-26-22-18-14-10-6-2;1-5-9-13-17-21-25-27-31-35-39-45-65(43-37-33-29-23-19-15-11-7-3)63-87-83(79-59-57-77(97-79)75-55-53-73(95-75)71-51-49-69(93-71)67-47-41-61-91-67)81-82(85(87)89)84(80-60-58-78(98-80)76-56-54-74(96-76)72-52-50-70(94-72)68-48-42-62-92-68)88(86(81)90)64-66(44-38-34-30-24-20-16-12-8-4)46-40-36-32-28-26-22-18-14-10-6-2;1-5-9-13-17-21-25-27-31-35-41-49-65(47-39-33-29-23-19-15-11-7-3)63-83-79(75-61-59-73(89-75)71-57-55-69(87-71)67-51-43-37-44-52-67)77-78(81(83)85)80(76-62-60-74(90-76)72-58-56-70(88-72)68-53-45-38-46-54-68)84(82(77)86)64-66(48-40-34-30-24-20-16-12-8-4)50-42-36-32-28-26-22-18-14-10-6-2/h37-38,43-46,49-52,61-70,73-74,77-78H,5-36,39-42,47-48,53-60,71-72H2,1-4H3;41-42,47-62,65-66H,5-40,43-46,63-64H2,1-4H3;37-38,43-46,51-62,65-66H,5-36,39-42,47-50,63-64H2,1-4H3 |
| InChIKey | ZRPOAGFFKVUGEV-UHFFFAOYSA-N |
| XLogP | 90.02 |
| TPSA | 121.86 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 160 |
| Heavy Atoms | 294 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4295.06 |
| LogP ≤ 5 | 90.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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