C210H246N6O6S21 — CID 139258318
4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 139258318) has the molecular formula C210H246N6O6S21 and a molecular weight of 3623.72 g/mol. Its IUPAC name is 4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.
| Compound Name | 4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione |
|---|---|
| PubChem CID | 139258318 |
| Molecular Formula | C210H246N6O6S21 |
| Molecular Weight | 3623.72 g/mol |
| Exact Mass | 3619.33 |
| IUPAC Name | 4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione |
| SMILES | CCCCC(CC)Cc1ccc(-c2c3cc(-c4ccc(-c5cc(-c6ccc(-c7cc8c(-c9ccc(CC(CC)CCCC)s9)c9sc(-c%10ccc(C%11=C%12C(=O)N(CC(CC)CCCC)C(c%13cccs%13)=C%12C(=O)N%11CC(CC)CCCC)s%10)cc9c(-c9ccc(CC(CC)CCCC)s9)c8s7)s6)cc(-c6ccc(-c7cc8c(-c9ccc(CC(CC)CCCC)s9)c9sc(-c%10ccc(C%11=C%12C(=O)N(CC(CC)CCCC)C(c%13cccs%13)=C%12C(=O)N%11CC(CC)CCCC)s%10)cc9c(-c9ccc(CC(CC)CCCC)s9)c8s7)s6)c5)s4)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(-c4ccc(C5=C6C(=O)N(CC(CC)CCCC)C(c7cccs7)=C6C(=O)N5CC(CC)CCCC)s4)sc23)s1 |
| InChI | InChI=1S/C210H246N6O6S21/c1-25-49-64-127(37-13)106-142-79-85-163(226-142)181-148-115-175(238-199(148)184(166-88-82-145(229-166)109-130(40-16)67-52-28-4)151-118-178(241-202(151)181)160-97-100-172(235-160)196-190-187(205(217)214(196)124-136(46-22)73-58-34-10)193(169-76-61-103-223-169)211(208(190)220)121-133(43-19)70-55-31-7)157-94-91-154(232-157)139-112-140(155-92-95-158(233-155)176-116-149-182(164-86-80-143(227-164)107-128(38-14)65-50-26-2)203-152(185(200(149)239-176)167-89-83-146(230-167)110-131(41-17)68-53-29-5)119-179(242-203)161-98-101-173(236-161)197-191-188(206(218)215(197)125-137(47-23)74-59-35-11)194(170-77-62-104-224-170)212(209(191)221)122-134(44-20)71-56-32-8)114-141(113-139)156-93-96-159(234-156)177-117-150-183(165-87-81-144(228-165)108-129(39-15)66-51-27-3)204-153(186(201(150)240-177)168-90-84-147(231-168)111-132(42-18)69-54-30-6)120-180(243-204)162-99-102-174(237-162)198-192-189(207(219)216(198)126-138(48-24)75-60-36-12)195(171-78-63-105-225-171)213(210(192)222)123-135(45-21)72-57-33-9/h61-63,76-105,112-120,127-138H,25-60,64-75,106-111,121-126H2,1-24H3 |
| InChIKey | FSOZVJUXMWIVJW-UHFFFAOYSA-N |
| XLogP | 70.17 |
| TPSA | 121.86 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 93 |
| Heavy Atoms | 243 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3623.72 |
| LogP ≤ 5 | 70.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'} |
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