C259H155N17 — CID 160603300
2-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline;2-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-pyridin-2-ylpyrazine;2-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-pyridinyl]-9-pyridin-2-yl-1,10-phenanthroline;2-[6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-pyridinyl]-9-pyridin-2-yl-1,10-phenanthroline (PubChem CID 160603300) has the molecular formula C259H155N17 and a molecular weight of 3505.21 g/mol. Its IUPAC name is 2-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline;2-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-pyridin-2-ylpyrazine;2-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-pyridinyl]-9-pyridin-2-yl-1,10-phenanthroline;2-[6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-pyridinyl]-9-pyridin-2-yl-1,10-phenanthroline.
| Compound Name | 2-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline;2-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-pyridin-2-ylpyrazine;2-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-pyridinyl]-9-pyridin-2-yl-1,10-phenanthroline;2-[6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-pyridinyl]-9-pyridin-2-yl-1,10-phenanthroline |
|---|---|
| PubChem CID | 160603300 |
| Molecular Formula | C259H155N17 |
| Molecular Weight | 3505.21 g/mol |
| Exact Mass | 3502.27 |
| IUPAC Name | 2-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline;2-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-pyridin-2-ylpyrazine;2-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-pyridinyl]-9-pyridin-2-yl-1,10-phenanthroline;2-[6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-pyridinyl]-9-pyridin-2-yl-1,10-phenanthroline |
| SMILES | c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc(-c4ccc(-c5ccc6ccc7ccc(-c8ccccn8)nc7c6n5)cc4)c4cccc-3c24)cc1.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc(-c4ccc(-c5ccc6ccc7ccc(-c8ccccn8)nc7c6n5)nc4)c4cccc-3c24)cc1.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc(-c4cccc(-c5ccc6ccc7ccc(-c8ccccn8)nc7c6n5)c4)c4cccc-3c24)cc1.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc(-c4cccc(-c5ccc6ccc7ccc(-c8ccccn8)nc7c6n5)n4)c4cccc-3c24)cc1.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc(-c4cncc(-c5ccccn5)n4)c4cccc-3c24)cc1 |
| InChI | InChI=1S/2C55H33N3.2C54H32N4.C41H25N3/c1-3-13-34(14-4-1)49-42-19-7-8-20-43(42)50(35-15-5-2-6-16-35)53-45-29-28-40(41-21-12-22-44(51(41)45)52(49)53)38-17-11-18-39(33-38)46-30-26-36-24-25-37-27-31-48(47-23-9-10-32-56-47)58-55(37)54(36)57-46;1-3-12-36(13-4-1)49-42-16-7-8-17-43(42)50(37-14-5-2-6-15-37)53-45-30-29-40(41-18-11-19-44(51(41)45)52(49)53)34-21-23-35(24-22-34)46-31-27-38-25-26-39-28-32-48(47-20-9-10-33-56-47)58-55(39)54(38)57-46;1-3-13-33(14-4-1)48-39-17-7-8-18-40(39)49(34-15-5-2-6-16-34)52-42-29-28-37(38-19-11-20-41(50(38)42)51(48)52)43-22-12-23-45(56-43)47-31-27-36-25-24-35-26-30-46(44-21-9-10-32-55-44)57-53(35)54(36)58-47;1-3-12-33(13-4-1)48-40-16-7-8-17-41(40)49(34-14-5-2-6-15-34)52-43-27-26-38(39-18-11-19-42(50(39)43)51(48)52)37-25-28-45(56-32-37)47-30-24-36-22-21-35-23-29-46(44-20-9-10-31-55-44)57-53(35)54(36)58-47;1-3-12-26(13-4-1)37-30-16-7-8-17-31(30)38(27-14-5-2-6-15-27)41-33-22-21-28(29-18-11-19-32(39(29)33)40(37)41)35-24-42-25-36(44-35)34-20-9-10-23-43-34/h2*1-33H;2*1-32H;1-25H |
| InChIKey | REOBVFGERRFOPA-UHFFFAOYSA-N |
| XLogP | 67.15 |
| TPSA | 219.13 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 276 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3505.21 |
| LogP ≤ 5 | 67.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 17 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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