C222H134N12O4S2 — CID 157347476
3-(4-dibenzofuran-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(2-dibenzofuran-2-ylphenyl)phenanthro[9,10-b]pyrazine;3-(3-dibenzofuran-2-ylphenyl)phenanthro[9,10-b]pyrazine;3-(4-dibenzofuran-2-ylphenyl)phenanthro[9,10-b]pyrazine;3-(2-dibenzothiophen-2-ylphenyl)-6,11-dimethylphenanthro[9,10-b]pyrazine;3-(2-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine (PubChem CID 157347476) has the molecular formula C222H134N12O4S2 and a molecular weight of 3097.73 g/mol. Its IUPAC name is 3-(4-dibenzofuran-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(2-dibenzofuran-2-ylphenyl)phenanthro[9,10-b]pyrazine;3-(3-dibenzofuran-2-ylphenyl)phenanthro[9,10-b]pyrazine;3-(4-dibenzofuran-2-ylphenyl)phenanthro[9,10-b]pyrazine;3-(2-dibenzothiophen-2-ylphenyl)-6,11-dimethylphenanthro[9,10-b]pyrazine;3-(2-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine.
| Compound Name | 3-(4-dibenzofuran-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(2-dibenzofuran-2-ylphenyl)phenanthro[9,10-b]pyrazine;3-(3-dibenzofuran-2-ylphenyl)phenanthro[9,10-b]pyrazine;3-(4-dibenzofuran-2-ylphenyl)phenanthro[9,10-b]pyrazine;3-(2-dibenzothiophen-2-ylphenyl)-6,11-dimethylphenanthro[9,10-b]pyrazine;3-(2-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine |
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| PubChem CID | 157347476 |
| Molecular Formula | C222H134N12O4S2 |
| Molecular Weight | 3097.73 g/mol |
| Exact Mass | 3095.01 |
| IUPAC Name | 3-(4-dibenzofuran-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(2-dibenzofuran-2-ylphenyl)phenanthro[9,10-b]pyrazine;3-(3-dibenzofuran-2-ylphenyl)phenanthro[9,10-b]pyrazine;3-(4-dibenzofuran-2-ylphenyl)phenanthro[9,10-b]pyrazine;3-(2-dibenzothiophen-2-ylphenyl)-6,11-dimethylphenanthro[9,10-b]pyrazine;3-(2-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine |
| SMILES | Cc1ccc2c3ccc(C)cc3c3nc(-c4ccccc4-c4ccc5sc6ccccc6c5c4)cnc3c2c1.c1cc(-c2ccc3oc4ccccc4c3c2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1.c1ccc(-c2ccc3c4ccc(-c5ccccc5)cc4c4nc(-c5ccccc5-c5ccc6sc7ccccc7c6c5)cnc4c3c2)cc1.c1ccc(-c2cnc3c4ccccc4c4ccccc4c3n2)c(-c2ccc3oc4ccccc4c3c2)c1.c1ccc2c(c1)oc1ccc(-c3ccc(-c4cnc5c6ccccc6c6ccccc6c5n4)c4ccccc34)cc12.c1ccc2c(c1)oc1ccc(-c3ccc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc3)cc12 |
| InChI | InChI=1S/C46H28N2S.C38H22N2O.C36H24N2S.3C34H20N2O/c1-3-11-29(12-4-1)31-19-22-35-36-23-20-32(30-13-5-2-6-14-30)26-41(36)46-45(40(35)25-31)47-28-42(48-46)37-16-8-7-15-34(37)33-21-24-44-39(27-33)38-17-9-10-18-43(38)49-44;1-2-10-26-25(9-1)24(23-17-20-36-33(21-23)30-13-7-8-16-35(30)41-36)18-19-29(26)34-22-39-37-31-14-5-3-11-27(31)28-12-4-6-15-32(28)38(37)40-34;1-21-11-14-25-26-15-12-22(2)18-31(26)36-35(30(25)17-21)37-20-32(38-36)27-8-4-3-7-24(27)23-13-16-34-29(19-23)28-9-5-6-10-33(28)39-34;1-4-12-25(22(9-1)21-17-18-32-29(19-21)26-13-7-8-16-31(26)37-32)30-20-35-33-27-14-5-2-10-23(27)24-11-3-6-15-28(24)34(33)36-30;1-3-13-27-24(10-1)25-11-2-4-14-28(25)34-33(27)35-20-30(36-34)23-9-7-8-21(18-23)22-16-17-32-29(19-22)26-12-5-6-15-31(26)37-32;1-3-10-27-24(7-1)25-8-2-4-11-28(25)34-33(27)35-20-30(36-34)22-15-13-21(14-16-22)23-17-18-32-29(19-23)26-9-5-6-12-31(26)37-32/h1-28H;1-22H;3-20H,1-2H3;3*1-20H |
| InChIKey | BHDIIGUYIHHUAJ-UHFFFAOYSA-N |
| XLogP | 61.06 |
| TPSA | 207.24 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 240 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3097.73 |
| LogP ≤ 5 | 61.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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