C192H116O4 — CID 158071867
7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 158071867) has the molecular formula C192H116O4 and a molecular weight of 2519.23 g/mol. Its IUPAC name is 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.
| Compound Name | 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran |
|---|---|
| PubChem CID | 158071867 |
| Molecular Formula | C192H116O4 |
| Molecular Weight | 2519.23 g/mol |
| Exact Mass | 2517.09 |
| IUPAC Name | 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran |
| SMILES | [2H]c1c([2H])c([2H])c2c(-c3cccc4oc5c6ccccc6ccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cc(-c4ccccc4)c4ccccc4c3)c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3cccc4oc5c6ccccc6ccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5ccccc5c4)c4ccccc34)c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3cccc4oc5c6ccccc6ccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4cccc5ccccc45)c4ccccc34)c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3cccc4oc5c6ccccc6ccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4cc(-c5ccccc5)ccc4c3)c2c1[2H] |
| InChI | InChI=1S/2C50H30O.2C46H28O/c1-3-16-33-31(13-1)15-11-24-35(33)38-29-30-43(37-19-6-5-18-36(37)38)47-39-20-7-9-22-41(39)48(42-23-10-8-21-40(42)47)44-25-12-26-46-49(44)45-28-27-32-14-2-4-17-34(32)50(45)51-46;1-2-14-33-30-34(25-24-31(33)12-1)35-28-29-43(38-17-6-5-16-37(35)38)47-39-18-7-9-20-41(39)48(42-21-10-8-19-40(42)47)44-22-11-23-46-49(44)45-27-26-32-13-3-4-15-36(32)50(45)51-46;1-2-13-29(14-3-1)41-28-32(27-31-16-5-6-17-33(31)41)43-35-19-8-10-21-37(35)44(38-22-11-9-20-36(38)43)39-23-12-24-42-45(39)40-26-25-30-15-4-7-18-34(30)46(40)47-42;1-2-11-29(12-3-1)31-21-22-33-28-34(24-23-32(33)27-31)43-36-15-6-8-17-38(36)44(39-18-9-7-16-37(39)43)40-19-10-20-42-45(40)41-26-25-30-13-4-5-14-35(30)46(41)47-42/h2*1-30H;2*1-28H/i7D,8D,9D,10D,20D,21D,22D,23D;7D,8D,9D,10D,18D,19D,20D,21D;8D,9D,10D,11D,19D,20D,21D,22D;6D,7D,8D,9D,15D,16D,17D,18D |
| InChIKey | FLXMCYAGUKBQRK-UWRBBEOJSA-N |
| XLogP | 55.11 |
| TPSA | 52.56 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 4 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 196 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2519.23 |
| LogP ≤ 5 | 55.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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