C177H148F5N17O2 — CID 158049677
4-benzyl-6,9-dimethylpyrido[3,4-b]indole;4-benzyl-8,9-dimethylpyrido[3,4-b]indole;4-benzyl-5-methoxy-9-methylpyrido[3,4-b]indole;7-benzyl-1,9-phenanthroline;4-ethylphenanthro[9,10-c]pyridine;4-[(3-methoxyphenyl)methyl]-9-methylpyrido[3,4-b]indole;bis(9-methyl-4-[(2-methylphenyl)methyl]pyrido[3,4-b]indole);9-methyl-4-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole (PubChem CID 158049677) has the molecular formula C177H148F5N17O2 and a molecular weight of 2640.24 g/mol. Its IUPAC name is 4-benzyl-6,9-dimethylpyrido[3,4-b]indole;4-benzyl-8,9-dimethylpyrido[3,4-b]indole;4-benzyl-5-methoxy-9-methylpyrido[3,4-b]indole;7-benzyl-1,9-phenanthroline;4-ethylphenanthro[9,10-c]pyridine;4-[(3-methoxyphenyl)methyl]-9-methylpyrido[3,4-b]indole;bis(9-methyl-4-[(2-methylphenyl)methyl]pyrido[3,4-b]indole);9-methyl-4-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole.
| Compound Name | 4-benzyl-6,9-dimethylpyrido[3,4-b]indole;4-benzyl-8,9-dimethylpyrido[3,4-b]indole;4-benzyl-5-methoxy-9-methylpyrido[3,4-b]indole;7-benzyl-1,9-phenanthroline;4-ethylphenanthro[9,10-c]pyridine;4-[(3-methoxyphenyl)methyl]-9-methylpyrido[3,4-b]indole;bis(9-methyl-4-[(2-methylphenyl)methyl]pyrido[3,4-b]indole);9-methyl-4-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole |
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| PubChem CID | 158049677 |
| Molecular Formula | C177H148F5N17O2 |
| Molecular Weight | 2640.24 g/mol |
| Exact Mass | 2638.19 |
| IUPAC Name | 4-benzyl-6,9-dimethylpyrido[3,4-b]indole;4-benzyl-8,9-dimethylpyrido[3,4-b]indole;4-benzyl-5-methoxy-9-methylpyrido[3,4-b]indole;7-benzyl-1,9-phenanthroline;4-ethylphenanthro[9,10-c]pyridine;4-[(3-methoxyphenyl)methyl]-9-methylpyrido[3,4-b]indole;bis(9-methyl-4-[(2-methylphenyl)methyl]pyrido[3,4-b]indole);9-methyl-4-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole |
| SMILES | CCc1cncc2c3ccccc3c3ccccc3c12.COc1cccc(Cc2cncc3c2c2ccccc2n3C)c1.COc1cccc2c1c1c(Cc3ccccc3)cncc1n2C.Cc1ccc2c(c1)c1c(Cc3ccccc3)cncc1n2C.Cc1cccc2c3c(Cc4ccccc4)cncc3n(C)c12.Cc1ccccc1Cc1cncc2c1c1ccccc1n2C.Cc1ccccc1Cc1cncc2c1c1ccccc1n2C.Cn1c2ccccc2c2c(Cc3c(F)c(F)c(F)c(F)c3F)cncc21.c1ccc(Cc2cncc3c2ccc2cccnc23)cc1 |
| InChI | InChI=1S/2C20H18N2O.4C20H18N2.C19H11F5N2.C19H14N2.C19H15N/c1-22-18-9-4-3-8-17(18)20-15(12-21-13-19(20)22)10-14-6-5-7-16(11-14)23-2;1-22-16-9-6-10-18(23-2)20(16)19-15(12-21-13-17(19)22)11-14-7-4-3-5-8-14;2*1-14-7-3-4-8-15(14)11-16-12-21-13-19-20(16)17-9-5-6-10-18(17)22(19)2;1-14-7-6-10-17-19-16(11-15-8-4-3-5-9-15)12-21-13-18(19)22(2)20(14)17;1-14-8-9-18-17(10-14)20-16(11-15-6-4-3-5-7-15)12-21-13-19(20)22(18)2;1-26-12-5-3-2-4-10(12)14-9(7-25-8-13(14)26)6-11-15(20)17(22)19(24)18(23)16(11)21;1-2-5-14(6-3-1)11-16-12-20-13-18-17(16)9-8-15-7-4-10-21-19(15)18;1-2-13-11-20-12-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)19(13)18/h3-9,11-13H,10H2,1-2H3;3-10,12-13H,11H2,1-2H3;4*3-10,12-13H,11H2,1-2H3;2-5,7-8H,6H2,1H3;1-10,12-13H,11H2;3-12H,2H2,1H3 |
| InChIKey | FJIFEVTZJBOODH-UHFFFAOYSA-N |
| XLogP | 41.64 |
| TPSA | 181.87 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 201 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2640.24 |
| LogP ≤ 5 | 41.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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