C251H224Br3Cl3F3N9O12S2 — CID 158531978
2-bromo-3-methylnaphthalene;2-bromo-6-methylnaphthalene;2-bromo-7-methylnaphthalene;2-chloro-3-methylnaphthalene;2-chloro-6-methylnaphthalene;2-chloro-7-methylnaphthalene;2-fluoro-3-methylnaphthalene;2-fluoro-6-methylnaphthalene;2-fluoro-7-methylnaphthalene;2-isocyano-3-methylnaphthalene;methyl 3-methylnaphthalene-2-carboxylate;2-methyl-3-methylperoxysulfanylnaphthalene;3-methylnaphthalen-2-amine;2-methylnaphthalene;3-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;3-methylnaphthalene-2-carboxylic acid;3-methylnaphthalen-2-ol;bis((3-methylnaphthalen-2-yl)methanamine);O-(3-methylnaphthalen-2-yl)sulfanyloxyhydroxylamine;2-methyl-3-nitronaphthalene (PubChem CID 158531978) has the molecular formula C251H224Br3Cl3F3N9O12S2 and a molecular weight of 4025.80 g/mol. Its IUPAC name is 2-bromo-3-methylnaphthalene;2-bromo-6-methylnaphthalene;2-bromo-7-methylnaphthalene;2-chloro-3-methylnaphthalene;2-chloro-6-methylnaphthalene;2-chloro-7-methylnaphthalene;2-fluoro-3-methylnaphthalene;2-fluoro-6-methylnaphthalene;2-fluoro-7-methylnaphthalene;2-isocyano-3-methylnaphthalene;methyl 3-methylnaphthalene-2-carboxylate;2-methyl-3-methylperoxysulfanylnaphthalene;3-methylnaphthalen-2-amine;2-methylnaphthalene;3-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;3-methylnaphthalene-2-carboxylic acid;3-methylnaphthalen-2-ol;bis((3-methylnaphthalen-2-yl)methanamine);O-(3-methylnaphthalen-2-yl)sulfanyloxyhydroxylamine;2-methyl-3-nitronaphthalene.
| Compound Name | 2-bromo-3-methylnaphthalene;2-bromo-6-methylnaphthalene;2-bromo-7-methylnaphthalene;2-chloro-3-methylnaphthalene;2-chloro-6-methylnaphthalene;2-chloro-7-methylnaphthalene;2-fluoro-3-methylnaphthalene;2-fluoro-6-methylnaphthalene;2-fluoro-7-methylnaphthalene;2-isocyano-3-methylnaphthalene;methyl 3-methylnaphthalene-2-carboxylate;2-methyl-3-methylperoxysulfanylnaphthalene;3-methylnaphthalen-2-amine;2-methylnaphthalene;3-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;3-methylnaphthalene-2-carboxylic acid;3-methylnaphthalen-2-ol;bis((3-methylnaphthalen-2-yl)methanamine);O-(3-methylnaphthalen-2-yl)sulfanyloxyhydroxylamine;2-methyl-3-nitronaphthalene |
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| PubChem CID | 158531978 |
| Molecular Formula | C251H224Br3Cl3F3N9O12S2 |
| Molecular Weight | 4025.80 g/mol |
| Exact Mass | 4018.32 |
| IUPAC Name | 2-bromo-3-methylnaphthalene;2-bromo-6-methylnaphthalene;2-bromo-7-methylnaphthalene;2-chloro-3-methylnaphthalene;2-chloro-6-methylnaphthalene;2-chloro-7-methylnaphthalene;2-fluoro-3-methylnaphthalene;2-fluoro-6-methylnaphthalene;2-fluoro-7-methylnaphthalene;2-isocyano-3-methylnaphthalene;methyl 3-methylnaphthalene-2-carboxylate;2-methyl-3-methylperoxysulfanylnaphthalene;3-methylnaphthalen-2-amine;2-methylnaphthalene;3-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;3-methylnaphthalene-2-carboxylic acid;3-methylnaphthalen-2-ol;bis((3-methylnaphthalen-2-yl)methanamine);O-(3-methylnaphthalen-2-yl)sulfanyloxyhydroxylamine;2-methyl-3-nitronaphthalene |
| SMILES | COC(=O)c1cc2ccccc2cc1C.COOSc1cc2ccccc2cc1C.Cc1cc2ccccc2cc1Br.Cc1cc2ccccc2cc1C(=O)O.Cc1cc2ccccc2cc1C(N)=O.Cc1cc2ccccc2cc1CN.Cc1cc2ccccc2cc1CN.Cc1cc2ccccc2cc1Cl.Cc1cc2ccccc2cc1F.Cc1cc2ccccc2cc1N.Cc1cc2ccccc2cc1O.Cc1cc2ccccc2cc1SOON.Cc1cc2ccccc2cc1[N+](=O)[O-].Cc1ccc2cc(Br)ccc2c1.Cc1ccc2cc(Cl)ccc2c1.Cc1ccc2cc(F)ccc2c1.Cc1ccc2ccc(Br)cc2c1.Cc1ccc2ccc(Cl)cc2c1.Cc1ccc2ccc(F)cc2c1.Cc1ccc2ccccc2c1.[C-]#[N+]c1cc2ccccc2cc1C.[H]/N=C(\N)c1cc2ccccc2cc1C |
| InChI | InChI=1S/C13H12O2.C12H12N2.C12H11NO.C12H9N.2C12H13N.C12H12O2S.C12H10O2.3C11H9Br.3C11H9Cl.3C11H9F.C11H11NO2S.C11H9NO2.C11H11N.C11H10O.C11H10/c1-9-7-10-5-3-4-6-11(10)8-12(9)13(14)15-2;2*1-8-6-9-4-2-3-5-10(9)7-11(8)12(13)14;1-9-7-10-5-3-4-6-11(10)8-12(9)13-2;2*1-9-6-10-4-2-3-5-11(10)7-12(9)8-13;1-9-7-10-5-3-4-6-11(10)8-12(9)15-14-13-2;1-8-6-9-4-2-3-5-10(9)7-11(8)12(13)14;1-8-2-3-10-7-11(12)5-4-9(10)6-8;1-8-2-3-9-4-5-11(12)7-10(9)6-8;1-8-6-9-4-2-3-5-10(9)7-11(8)12;1-8-2-3-10-7-11(12)5-4-9(10)6-8;1-8-2-3-9-4-5-11(12)7-10(9)6-8;1-8-6-9-4-2-3-5-10(9)7-11(8)12;1-8-2-3-10-7-11(12)5-4-9(10)6-8;1-8-2-3-9-4-5-11(12)7-10(9)6-8;1-8-6-9-4-2-3-5-10(9)7-11(8)12;1-8-6-9-4-2-3-5-10(9)7-11(8)15-14-13-12;1-8-6-9-4-2-3-5-10(9)7-11(8)12(13)14;2*1-8-6-9-4-2-3-5-10(9)7-11(8)12;1-9-6-7-10-4-2-3-5-11(10)8-9/h3-8H,1-2H3;2-7H,1H3,(H3,13,14);2-7H,1H3,(H2,13,14);3-8H,1H3;2*2-7H,8,13H2,1H3;3-8H,1-2H3;2-7H,1H3,(H,13,14);9*2-7H,1H3;2-7H,12H2,1H3;2-7H,1H3;2-7H,12H2,1H3;2-7,12H,1H3;2-8H,1H3 |
| InChIKey | HNMIACQLLOQXIF-UHFFFAOYSA-N |
| XLogP | 70.87 |
| TPSA | 365.29 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 283 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4025.80 |
| LogP ≤ 5 | 70.87 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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