C124H164N2O2S16 — CID 132515085
(5Z)-3-ethyl-5-[[5-[5-[5-[2-[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4,8-bis[[5-(2-hexyldecyl)thieno[3,2-b]thiophen-2-yl]methyl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 132515085) has the molecular formula C124H164N2O2S16 and a molecular weight of 2227.76 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[[5-[5-[5-[2-[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4,8-bis[[5-(2-hexyldecyl)thieno[3,2-b]thiophen-2-yl]methyl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
| Compound Name | (5Z)-3-ethyl-5-[[5-[5-[5-[2-[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4,8-bis[[5-(2-hexyldecyl)thieno[3,2-b]thiophen-2-yl]methyl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
|---|---|
| PubChem CID | 132515085 |
| Molecular Formula | C124H164N2O2S16 |
| Molecular Weight | 2227.76 g/mol |
| Exact Mass | 2224.83 |
| IUPAC Name | (5Z)-3-ethyl-5-[[5-[5-[5-[2-[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4,8-bis[[5-(2-hexyldecyl)thieno[3,2-b]thiophen-2-yl]methyl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
| SMILES | CCCCCCCCc1cc(/C=C2\SC(=S)N(CC)C2=O)sc1-c1ccc(-c2sc(-c3cc4c(Cc5cc6sc(CC(CCCCCC)CCCCCCCC)cc6s5)c5sc(-c6cc(CCCCCCCC)c(-c7ccc(-c8sc(/C=C9\SC(=S)N(CC)C9=O)cc8CCCCCCCC)s7)s6)cc5c(Cc5cc6sc(CC(CCCCCC)CCCCCCCC)cc6s5)c4s3)cc2CCCCCCCC)s1 |
| InChI | InChI=1S/C124H164N2O2S16/c1-11-21-29-37-43-51-59-85(57-49-35-27-17-7)69-91-77-107-109(131-91)79-95(133-107)75-97-99-83-111(105-73-89(63-55-47-41-33-25-15-5)117(139-105)103-67-65-101(137-103)115-87(61-53-45-39-31-23-13-3)71-93(135-115)81-113-121(127)125(19-9)123(129)143-113)142-120(99)98(76-96-80-110-108(134-96)78-92(132-110)70-86(58-50-36-28-18-8)60-52-44-38-30-22-12-2)100-84-112(141-119(97)100)106-74-90(64-56-48-42-34-26-16-6)118(140-106)104-68-66-102(138-104)116-88(62-54-46-40-32-24-14-4)72-94(136-116)82-114-122(128)126(20-10)124(130)144-114/h65-68,71-74,77-86H,11-64,69-70,75-76H2,1-10H3/b113-81-,114-82- |
| InChIKey | LMTMCVOWLRMDKS-DSMHNQOMSA-N |
| XLogP | 46.03 |
| TPSA | 40.62 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 70 |
| Heavy Atoms | 144 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2227.76 |
| LogP ≤ 5 | 46.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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