C120H67N7O8S6Se5 — CID 157137616
2-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)thieno[3,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-phenoselenazin-10-ylthieno[3,2-b]thiophen-2-yl)methylidene]indene-1,3-dione;2-[(5-pyrido[3,2-b][1,4]benzoselenazin-10-ylselenopheno[3,2-b]selenophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-pyrido[3,2-b][1,4]benzoselenazin-10-ylthieno[3,2-b]thiophen-2-yl)methylidene]indene-1,3-dione (PubChem CID 157137616) has the molecular formula C120H67N7O8S6Se5 and a molecular weight of 2322.10 g/mol. Its IUPAC name is 2-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)thieno[3,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-phenoselenazin-10-ylthieno[3,2-b]thiophen-2-yl)methylidene]indene-1,3-dione;2-[(5-pyrido[3,2-b][1,4]benzoselenazin-10-ylselenopheno[3,2-b]selenophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-pyrido[3,2-b][1,4]benzoselenazin-10-ylthieno[3,2-b]thiophen-2-yl)methylidene]indene-1,3-dione.
| Compound Name | 2-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)thieno[3,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-phenoselenazin-10-ylthieno[3,2-b]thiophen-2-yl)methylidene]indene-1,3-dione;2-[(5-pyrido[3,2-b][1,4]benzoselenazin-10-ylselenopheno[3,2-b]selenophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-pyrido[3,2-b][1,4]benzoselenazin-10-ylthieno[3,2-b]thiophen-2-yl)methylidene]indene-1,3-dione |
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| PubChem CID | 157137616 |
| Molecular Formula | C120H67N7O8S6Se5 |
| Molecular Weight | 2322.10 g/mol |
| Exact Mass | 2324.92 |
| IUPAC Name | 2-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)thieno[3,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-phenoselenazin-10-ylthieno[3,2-b]thiophen-2-yl)methylidene]indene-1,3-dione;2-[(5-pyrido[3,2-b][1,4]benzoselenazin-10-ylselenopheno[3,2-b]selenophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5-pyrido[3,2-b][1,4]benzoselenazin-10-ylthieno[3,2-b]thiophen-2-yl)methylidene]indene-1,3-dione |
| SMILES | CC1(C)c2ccccc2N(c2cc3sc(C=C4C(=O)c5cc6ccccc6cc5C4=O)cc3s2)c2ncccc21.O=C1C(=Cc2cc3[se]c(N4c5ccccc5[Se]c5cccnc54)cc3[se]2)C(=O)c2cc3ccccc3cc21.O=C1C(=Cc2cc3sc(N4c5ccccc5[Se]c5ccccc54)cc3s2)C(=O)c2ccccc21.O=C1C(=Cc2cc3sc(N4c5ccccc5[Se]c5cccnc54)cc3s2)C(=O)c2ccccc21 |
| InChI | InChI=1S/C34H22N2O2S2.C31H16N2O2Se3.C28H15NO2S2Se.C27H14N2O2S2Se/c1-34(2)25-10-5-6-12-27(25)36(33-26(34)11-7-13-35-33)30-18-29-28(40-30)17-21(39-29)16-24-31(37)22-14-19-8-3-4-9-20(19)15-23(22)32(24)38;34-29-20-12-17-6-1-2-7-18(17)13-21(20)30(35)22(29)14-19-15-26-27(36-19)16-28(38-26)33-23-8-3-4-9-24(23)37-25-10-5-11-32-31(25)33;30-27-17-7-1-2-8-18(17)28(31)19(27)13-16-14-22-23(32-16)15-26(33-22)29-20-9-3-5-11-24(20)34-25-12-6-4-10-21(25)29;30-25-16-6-1-2-7-17(16)26(31)18(25)12-15-13-20-21(32-15)14-24(33-20)29-19-8-3-4-9-22(19)34-23-10-5-11-28-27(23)29/h3-18H,1-2H3;1-16H;1-15H;1-14H |
| InChIKey | AJUQSYYSQPLNKZ-UHFFFAOYSA-N |
| XLogP | 24.61 |
| TPSA | 188.19 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 146 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2322.10 |
| LogP ≤ 5 | 24.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'} |
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