C164H188O8S12 — CID 159829947
2-[[5-[2-[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-dodecylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-dodecylthiophen-2-yl]methylidene]indene-1,3-dione;2-[[5-[2-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-(2-ethylhexyl)thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 159829947) has the molecular formula C164H188O8S12 and a molecular weight of 2672.10 g/mol. Its IUPAC name is 2-[[5-[2-[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-dodecylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-dodecylthiophen-2-yl]methylidene]indene-1,3-dione;2-[[5-[2-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-(2-ethylhexyl)thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]indene-1,3-dione.
| Compound Name | 2-[[5-[2-[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-dodecylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-dodecylthiophen-2-yl]methylidene]indene-1,3-dione;2-[[5-[2-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-(2-ethylhexyl)thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]indene-1,3-dione |
|---|---|
| PubChem CID | 159829947 |
| Molecular Formula | C164H188O8S12 |
| Molecular Weight | 2672.10 g/mol |
| Exact Mass | 2669.10 |
| IUPAC Name | 2-[[5-[2-[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-dodecylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-dodecylthiophen-2-yl]methylidene]indene-1,3-dione;2-[[5-[2-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-(2-ethylhexyl)thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]indene-1,3-dione |
| SMILES | CCCCC(CC)Cc1ccc(-c2c3cc(-c4sc(C=C5C(=O)c6ccccc6C5=O)cc4CC(CC)CCCC)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(-c4sc(C=C5C(=O)c6ccccc6C5=O)cc4CC(CC)CCCC)sc23)s1.CCCCCCCCCCCCc1cc(-c2cc3c(-c4ccc(CC(CC)CCCC)s4)c4sc(-c5cc(CCCCCCCCCCCC)c(C=C6C(=O)c7ccccc7C6=O)s5)cc4c(-c4ccc(CC(CC)CCCC)s4)c3s2)sc1C=C1C(=O)c2ccccc2C1=O |
| InChI | InChI=1S/C86H102O4S6.C78H86O4S6/c1-7-13-17-19-21-23-25-27-29-31-39-59-51-75(93-73(59)55-69-81(87)63-41-33-34-42-64(63)82(69)88)77-53-67-79(71-47-45-61(91-71)49-57(11-5)37-15-9-3)86-68(80(85(67)95-77)72-48-46-62(92-72)50-58(12-6)38-16-10-4)54-78(96-86)76-52-60(40-32-30-28-26-24-22-20-18-14-8-2)74(94-76)56-70-83(89)65-43-35-36-44-66(65)84(70)90;1-9-17-25-47(13-5)37-51-41-55(43-63-71(79)57-29-21-22-30-58(57)72(63)80)85-75(51)67-45-61-69(65-35-33-53(83-65)39-49(15-7)27-19-11-3)78-62(70(77(61)87-67)66-36-34-54(84-66)40-50(16-8)28-20-12-4)46-68(88-78)76-52(38-48(14-6)26-18-10-2)42-56(86-76)44-64-73(81)59-31-23-24-32-60(59)74(64)82/h33-36,41-48,51-58H,7-32,37-40,49-50H2,1-6H3;21-24,29-36,41-50H,9-20,25-28,37-40H2,1-8H3 |
| InChIKey | NNIJTMJJADGYEK-UHFFFAOYSA-N |
| XLogP | 53.39 |
| TPSA | 136.56 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 70 |
| Heavy Atoms | 184 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2672.10 |
| LogP ≤ 5 | 53.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'} |
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