C206H117N17O2S — CID 157356038
6-(8-phenanthro[9,10-b]pyrazin-6-yldibenzofuran-2-yl)phenanthro[9,10-b]pyrazine;6-(6-phenanthro[9,10-b]pyrazin-6-yl-9-phenylcarbazol-3-yl)phenanthro[9,10-b]pyrazine;6-[3-[8-(3-phenanthro[9,10-b]pyrazin-6-ylphenyl)dibenzofuran-2-yl]phenyl]phenanthro[9,10-b]pyrazine;6-[3-[8-(3-phenanthro[9,10-b]pyrazin-6-ylphenyl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 157356038) has the molecular formula C206H117N17O2S and a molecular weight of 2894.39 g/mol. Its IUPAC name is 6-(8-phenanthro[9,10-b]pyrazin-6-yldibenzofuran-2-yl)phenanthro[9,10-b]pyrazine;6-(6-phenanthro[9,10-b]pyrazin-6-yl-9-phenylcarbazol-3-yl)phenanthro[9,10-b]pyrazine;6-[3-[8-(3-phenanthro[9,10-b]pyrazin-6-ylphenyl)dibenzofuran-2-yl]phenyl]phenanthro[9,10-b]pyrazine;6-[3-[8-(3-phenanthro[9,10-b]pyrazin-6-ylphenyl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine.
| Compound Name | 6-(8-phenanthro[9,10-b]pyrazin-6-yldibenzofuran-2-yl)phenanthro[9,10-b]pyrazine;6-(6-phenanthro[9,10-b]pyrazin-6-yl-9-phenylcarbazol-3-yl)phenanthro[9,10-b]pyrazine;6-[3-[8-(3-phenanthro[9,10-b]pyrazin-6-ylphenyl)dibenzofuran-2-yl]phenyl]phenanthro[9,10-b]pyrazine;6-[3-[8-(3-phenanthro[9,10-b]pyrazin-6-ylphenyl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine |
|---|---|
| PubChem CID | 157356038 |
| Molecular Formula | C206H117N17O2S |
| Molecular Weight | 2894.39 g/mol |
| Exact Mass | 2891.93 |
| IUPAC Name | 6-(8-phenanthro[9,10-b]pyrazin-6-yldibenzofuran-2-yl)phenanthro[9,10-b]pyrazine;6-(6-phenanthro[9,10-b]pyrazin-6-yl-9-phenylcarbazol-3-yl)phenanthro[9,10-b]pyrazine;6-[3-[8-(3-phenanthro[9,10-b]pyrazin-6-ylphenyl)dibenzofuran-2-yl]phenyl]phenanthro[9,10-b]pyrazine;6-[3-[8-(3-phenanthro[9,10-b]pyrazin-6-ylphenyl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine |
| SMILES | c1cc(-c2ccc3oc4ccc(-c5cccc(-c6ccc7c8ccccc8c8nccnc8c7c6)c5)cc4c3c2)cc(-c2ccc3c4ccccc4c4nccnc4c3c2)c1.c1cc(-c2ccc3sc4ccc(-c5cccc(-c6ccc7c8ccccc8c8nccnc8c7c6)c5)cc4c3c2)cc(-c2ccc3c4ccccc4c4nccnc4c3c2)c1.c1ccc(-n2c3ccc(-c4ccc5c6ccccc6c6nccnc6c5c4)cc3c3cc(-c4ccc5c6ccccc6c6nccnc6c5c4)ccc32)cc1.c1ccc2c(c1)c1ccc(-c3ccc4oc5ccc(-c6ccc7c8ccccc8c8nccnc8c7c6)cc5c4c3)cc1c1nccnc21 |
| InChI | InChI=1S/C56H32N4O.C56H32N4S.C50H29N5.C44H24N4O/c2*1-3-13-45-41(11-1)43-19-15-37(31-49(43)55-53(45)57-23-25-59-55)33-7-5-9-35(27-33)39-17-21-51-47(29-39)48-30-40(18-22-52(48)61-51)36-10-6-8-34(28-36)38-16-20-44-42-12-2-4-14-46(42)54-56(50(44)32-38)60-26-24-58-54;1-2-8-34(9-3-1)55-45-20-16-32(30-14-18-37-35-10-4-6-12-39(35)47-49(43(37)28-30)53-24-22-51-47)26-41(45)42-27-33(17-21-46(42)55)31-15-19-38-36-11-5-7-13-40(36)48-50(44(38)29-31)54-25-23-52-48;1-3-7-33-29(5-1)31-13-9-25(23-37(31)43-41(33)45-17-19-47-43)27-11-15-39-35(21-27)36-22-28(12-16-40(36)49-39)26-10-14-32-30-6-2-4-8-34(30)42-44(38(32)24-26)48-20-18-46-42/h2*1-32H;1-29H;1-24H |
| InChIKey | BICAHGUXXCIJCU-UHFFFAOYSA-N |
| XLogP | 54.01 |
| TPSA | 237.45 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 226 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2894.39 |
| LogP ≤ 5 | 54.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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