C273H261N3 — CID 162252070
1,5-dimethylanthracene;9,10-dimethylanthracene;1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,8-dimethylnaphthalene;2,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;9,10-dimethylphenanthrene;2,9-dimethyl-1,10-phenanthroline;2,8-dimethylquinoline;2,7-dimethyltriphenylene;1,2-xylene;1,3-xylene;1,4-xylene (PubChem CID 162252070) has the molecular formula C273H261N3 and a molecular weight of 3584.11 g/mol. Its IUPAC name is 1,5-dimethylanthracene;9,10-dimethylanthracene;1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,8-dimethylnaphthalene;2,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;9,10-dimethylphenanthrene;2,9-dimethyl-1,10-phenanthroline;2,8-dimethylquinoline;2,7-dimethyltriphenylene;1,2-xylene;1,3-xylene;1,4-xylene.
| Compound Name | 1,5-dimethylanthracene;9,10-dimethylanthracene;1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,8-dimethylnaphthalene;2,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;9,10-dimethylphenanthrene;2,9-dimethyl-1,10-phenanthroline;2,8-dimethylquinoline;2,7-dimethyltriphenylene;1,2-xylene;1,3-xylene;1,4-xylene |
|---|---|
| PubChem CID | 162252070 |
| Molecular Formula | C273H261N3 |
| Molecular Weight | 3584.11 g/mol |
| Exact Mass | 3581.05 |
| IUPAC Name | 1,5-dimethylanthracene;9,10-dimethylanthracene;1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,8-dimethylnaphthalene;2,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;9,10-dimethylphenanthrene;2,9-dimethyl-1,10-phenanthroline;2,8-dimethylquinoline;2,7-dimethyltriphenylene;1,2-xylene;1,3-xylene;1,4-xylene |
| SMILES | Cc1c(C)c2ccccc2c2ccccc12.Cc1c2ccccc2c(C)c2ccccc12.Cc1cc(C)c2ccccc2c1.Cc1cc2ccccc2cc1C.Cc1ccc(C)c2ccccc12.Cc1ccc(C)cc1.Cc1ccc2c(C)cccc2c1.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1ccc2c3ccc(C)cc3c3ccccc3c2c1.Cc1ccc2cc(C)ccc2c1.Cc1ccc2ccc(C)cc2c1.Cc1ccc2ccc3ccc(C)cc3c2c1.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2cccc(C)c2c1.Cc1ccc2cccc(C)c2n1.Cc1cccc(C)c1.Cc1cccc2c(C)cccc12.Cc1cccc2c1ccc1c(C)cccc12.Cc1cccc2cc3c(C)cccc3cc12.Cc1cccc2cccc(C)c12.Cc1ccccc1C |
| InChI | InChI=1S/C20H16.6C16H14.C14H12N2.9C12H12.C11H11N.3C8H10/c1-13-7-9-17-18-10-8-14(2)12-20(18)16-6-4-3-5-15(16)19(17)11-13;1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)15(13)9-11;1-11-5-3-7-13-10-16-12(2)6-4-8-14(16)9-15(11)13;1-11-5-3-7-15-13(11)9-10-14-12(2)6-4-8-16(14)15;1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;1-11-12(2)14-8-4-6-10-16(14)15-9-5-3-7-13(11)15;1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-3-5-11-6-4-10(2)8-12(11)7-9;1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-9-5-3-7-11-8-4-6-10(2)12(9)11;1-9-6-7-12-10(2)4-3-5-11(12)8-9;1-9-6-7-11-5-3-4-10(2)12(11)8-9;1-9-7-11-5-3-4-6-12(11)8-10(9)2;1-9-7-10(2)12-6-4-3-5-11(12)8-9;1-9-7-8-10(2)12-6-4-3-5-11(9)12;1-8-4-3-5-10-7-6-9(2)12-11(8)10;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2/h3-12H,1-2H3;6*3-10H,1-2H3;3-8H,1-2H3;9*3-8H,1-2H3;3-7H,1-2H3;3*3-6H,1-2H3 |
| InChIKey | ZYCQMQDPBQGTMP-UHFFFAOYSA-N |
| XLogP | 77.69 |
| TPSA | 38.67 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 3 |
| Rotatable Bonds | |
| Heavy Atoms | 276 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3584.11 |
| LogP ≤ 5 | 77.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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