C136H99Cl5FN19O20 — CID 54387474
2,6-bis(methyldiazenyl)anthracene-9,10-dione;8-chloro-N-[[3-chloro-4-[(2-methylphenyl)carbamoylcarbamoyl]phenyl]carbamoyl]-2-hydroxy-1-methyl-11H-benzo[a]carbazole-3-carboxamide;N-[[4-[2-(2-chloro-5-fluorophenyl)ethylcarbamoyl]phenyl]carbamoyl]-3-hydroxy-4-methylanthracene-2-carboxamide;4-chloro-3-(5-hydroxy-6-methyl-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile;N-[[4-[(2-chlorophenyl)carbamoylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-hydroxy-1-methyl-11H-benzo[a]carbazole-3-carboxamide (PubChem CID 54387474) has the molecular formula C136H99Cl5FN19O20 and a molecular weight of 2515.66 g/mol. Its IUPAC name is 2,6-bis(methyldiazenyl)anthracene-9,10-dione;8-chloro-N-[[3-chloro-4-[(2-methylphenyl)carbamoylcarbamoyl]phenyl]carbamoyl]-2-hydroxy-1-methyl-11H-benzo[a]carbazole-3-carboxamide;N-[[4-[2-(2-chloro-5-fluorophenyl)ethylcarbamoyl]phenyl]carbamoyl]-3-hydroxy-4-methylanthracene-2-carboxamide;4-chloro-3-(5-hydroxy-6-methyl-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile;N-[[4-[(2-chlorophenyl)carbamoylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-hydroxy-1-methyl-11H-benzo[a]carbazole-3-carboxamide.
| Compound Name | 2,6-bis(methyldiazenyl)anthracene-9,10-dione;8-chloro-N-[[3-chloro-4-[(2-methylphenyl)carbamoylcarbamoyl]phenyl]carbamoyl]-2-hydroxy-1-methyl-11H-benzo[a]carbazole-3-carboxamide;N-[[4-[2-(2-chloro-5-fluorophenyl)ethylcarbamoyl]phenyl]carbamoyl]-3-hydroxy-4-methylanthracene-2-carboxamide;4-chloro-3-(5-hydroxy-6-methyl-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile;N-[[4-[(2-chlorophenyl)carbamoylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-hydroxy-1-methyl-11H-benzo[a]carbazole-3-carboxamide |
|---|---|
| PubChem CID | 54387474 |
| Molecular Formula | C136H99Cl5FN19O20 |
| Molecular Weight | 2515.66 g/mol |
| Exact Mass | 2511.57 |
| IUPAC Name | 2,6-bis(methyldiazenyl)anthracene-9,10-dione;8-chloro-N-[[3-chloro-4-[(2-methylphenyl)carbamoylcarbamoyl]phenyl]carbamoyl]-2-hydroxy-1-methyl-11H-benzo[a]carbazole-3-carboxamide;N-[[4-[2-(2-chloro-5-fluorophenyl)ethylcarbamoyl]phenyl]carbamoyl]-3-hydroxy-4-methylanthracene-2-carboxamide;4-chloro-3-(5-hydroxy-6-methyl-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile;N-[[4-[(2-chlorophenyl)carbamoylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-hydroxy-1-methyl-11H-benzo[a]carbazole-3-carboxamide |
| SMILES | C/N=N/c1ccc2c(c1)C(=O)c1ccc(/N=N/C)cc1C2=O.COc1cc(C(=O)NC(=O)Nc2ccccc2Cl)ccc1NC(=O)NC(=O)c1cc2ccc3c4ccccc4[nH]c3c2c(C)c1O.Cc1c(O)c(C(=O)NC(=O)Nc2ccc(C(=O)NCCc3cc(F)ccc3Cl)cc2)cc2cc3ccccc3cc12.Cc1c(O)cc2c3c(cccc13)C(=O)N(c1cc(C#N)ccc1Cl)C2=O.Cc1ccccc1NC(=O)NC(=O)c1ccc(NC(=O)NC(=O)c2cc3ccc4c5cc(Cl)ccc5[nH]c4c3c(C)c2O)cc1Cl |
| InChI | InChI=1S/C34H25Cl2N5O5.C34H26ClN5O6.C32H25ClFN3O4.C20H11ClN2O3.C16H12N4O2/c1-16-5-3-4-6-26(16)39-34(46)40-31(43)22-11-9-20(15-25(22)36)37-33(45)41-32(44)24-13-18-7-10-21-23-14-19(35)8-12-27(23)38-29(21)28(18)17(2)30(24)42;1-17-28-18(11-13-21-20-7-3-5-9-24(20)36-29(21)28)15-22(30(17)41)32(43)40-34(45)38-26-14-12-19(16-27(26)46-2)31(42)39-33(44)37-25-10-6-4-8-23(25)35;1-18-26-16-21-5-3-2-4-20(21)14-23(26)17-27(29(18)38)31(40)37-32(41)36-25-9-6-19(7-10-25)30(39)35-13-12-22-15-24(34)8-11-28(22)33;1-10-12-3-2-4-13-18(12)14(8-17(10)24)20(26)23(19(13)25)16-7-11(9-22)5-6-15(16)21;1-17-19-9-3-5-11-13(7-9)15(21)12-6-4-10(20-18-2)8-14(12)16(11)22/h3-15,38,42H,1-2H3,(H2,37,41,44,45)(H2,39,40,43,46);3-16,36,41H,1-2H3,(H2,37,39,42,44)(H2,38,40,43,45);2-11,14-17,38H,12-13H2,1H3,(H,35,39)(H2,36,37,40,41);2-8,24H,1H3;3-8H,1-2H3/b;;;;19-17+,20-18+ |
| InChIKey | VEGHAYPAMRXJOQ-XDHATCTBSA-N |
| XLogP | 29.90 |
| TPSA | 586.58 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 181 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2515.66 |
| LogP ≤ 5 | 29.90 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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